2-(azepan-1-yl)-N-[3-(1H-1,3-benzodiazol-2-yl)propyl]acetamide

• ChemBase ID: 858900
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)CN1CCCCCC1
• Canonical SMILES: O=C(CN1CCCCCC1)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H26N4O/c23-18(14-22-12-5-1-2-6-13-22)19-11-7-10-17-20-15-8-3-4-9-16(15)21-17/h3-4,8-9H,1-2,5-7,10-14H2,(H,19,23)(H,20,21)
• InChIKey: JXQGLBHZIKSICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-[3-(1H-1,3-benzodiazol-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-[3-(1H-1,3-benzodiazol-2-yl)propyl]acetamide
• Synonyms: 2-azepan-1-yl-N-[3-(1H-benzimidazol-2-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9523158
• LogD (pH = 7.4): 1.0536823
• Log P: 1.9893928
• Molar Refractivity: 91.8391 cm^3
• Polarizability: 36.926327 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -3.95
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6