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6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-cyclopropyl-1,3-benzoxazole
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ChemBase ID:
340192
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Molecular Formular:
C23H21N3O3
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Molecular Mass:
387.43114
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Monoisotopic Mass:
387.15829155
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SMILES and InChIs
SMILES:
c1(nc2c(o1)cccc2)C1CN(C(=O)c2cc3oc(nc3cc2)C2CC2)CCC1
Canonical SMILES:
O=C(c1ccc2c(c1)oc(n2)C1CC1)N1CCCC(C1)c1nc2c(o1)cccc2
InChI:
InChI=1S/C23H21N3O3/c27-23(15-9-10-18-20(12-15)29-21(25-18)14-7-8-14)26-11-3-4-16(13-26)22-24-17-5-1-2-6-19(17)28-22/h1-2,5-6,9-10,12,14,16H,3-4,7-8,11,13H2
InChIKey:
HCKGENYKXUCTOJ-UHFFFAOYSA-N
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Cite this record
CBID:340192 http://www.chembase.cn/molecule-340192.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-cyclopropyl-1,3-benzoxazole
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IUPAC Traditional name
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6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-cyclopropyl-1,3-benzoxazole
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Synonyms
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6-{[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]carbonyl}-2-cyclopropyl-1,3-benzoxazole
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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)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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3.416009
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LogD (pH = 7.4)
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3.4160128
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Log P
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3.4160128
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Molar Refractivity
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106.1828 cm3
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Polarizability
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42.94748 Å3
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Polar Surface Area
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72.37 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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0
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Log P
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2.68
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LOG S
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-5.94
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Polar Surface Area
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72.37 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent