3-(1H-1,3-benzodiazol-2-yl)-N-[(4-hydroxyazepan-4-yl)methyl]propanamide

• ChemBase ID: 317594
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(NCC1(O)CCCNCC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H24N4O2/c22-16(19-12-17(23)8-3-10-18-11-9-17)7-6-15-20-13-4-1-2-5-14(13)21-15/h1-2,4-5,18,23H,3,6-12H2,(H,19,22)(H,20,21)
• InChIKey: BCLWNZMPQMKYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-N-[(4-hydroxyazepan-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-N-[(4-hydroxyazepan-4-yl)methyl]propanamide
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-[(4-hydroxy-4-azepanyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827196
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.4216876
• LogD (pH = 7.4): -2.3430295
• Log P: 0.01895249
• Molar Refractivity: 88.0043 cm^3
• Polarizability: 35.68415 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.19
• LOG S: -2.98
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 5