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3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]propanamide
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ChemBase ID:
323905
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Molecular Formular:
C20H27FN4O2
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Molecular Mass:
374.4523832
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Monoisotopic Mass:
374.21180434
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SMILES and InChIs
SMILES:
n1c([nH]c2c1cc(cc2)F)CCC(=O)NC1(CN2CCOCC2)CCCC1
Canonical SMILES:
O=C(NC1(CCCC1)CN1CCOCC1)CCc1nc2c([nH]1)ccc(c2)F
InChI:
InChI=1S/C20H27FN4O2/c21-15-3-4-16-17(13-15)23-18(22-16)5-6-19(26)24-20(7-1-2-8-20)14-25-9-11-27-12-10-25/h3-4,13H,1-2,5-12,14H2,(H,22,23)(H,24,26)
InChIKey:
UTNQQCPYAPPKNA-UHFFFAOYSA-N
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Cite this record
CBID:323905 http://www.chembase.cn/molecule-323905.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]propanamide
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IUPAC Traditional name
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3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]propanamide
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Synonyms
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3-(5-fluoro-1H-benzimidazol-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]propanamide
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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)
Acid pKa
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11.900457
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.0010657031
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LogD (pH = 7.4)
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1.6636425
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Log P
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1.8454815
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Molar Refractivity
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100.6342 cm3
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Polarizability
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40.20875 Å3
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Polar Surface Area
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70.25 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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1.63
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LOG S
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-3.32
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Polar Surface Area
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70.25 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent