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N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(1H-1,3-benzodiazol-2-ylmethoxy)acetamide
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ChemBase ID:
605524
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Molecular Formular:
C18H23N3O2
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Molecular Mass:
313.39412
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Monoisotopic Mass:
313.17902699
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SMILES and InChIs
SMILES:
n1c([nH]c2c1cccc2)COCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
Canonical SMILES:
O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)COCc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C18H23N3O2/c22-18(21-14-9-8-12-4-3-5-13(12)14)11-23-10-17-19-15-6-1-2-7-16(15)20-17/h1-2,6-7,12-14H,3-5,8-11H2,(H,19,20)(H,21,22)/t12-,13-,14-/m0/s1
InChIKey:
YOHKKOQZTYWNEH-IHRRRGAJSA-N
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Cite this record
CBID:605524 http://www.chembase.cn/molecule-605524.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
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IUPAC name
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N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(1H-1,3-benzodiazol-2-ylmethoxy)acetamide
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IUPAC Traditional name
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N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(1H-1,3-benzodiazol-2-ylmethoxy)acetamide
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Synonyms
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2-(1H-benzimidazol-2-ylmethoxy)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
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Acid pKa
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11.186056
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.0191374
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LogD (pH = 7.4)
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2.0896533
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Log P
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2.0907004
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Molar Refractivity
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86.8983 cm3
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Polarizability
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35.341785 Å3
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Polar Surface Area
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67.01 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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3.14
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LOG S
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-4.17
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Polar Surface Area
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67.01 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent