N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 792309
• 分子式: C20H19ClFN3O
• 平均质量: 371.8357632
• 单一同位素质量: 371.12006814
• SMILES: C1(CC1)(C(=O)NCCCc1nc2c([nH]1)ccc(c2)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C20H19ClFN3O/c21-14-5-8-16-17(12-14)25-18(24-16)2-1-11-23-19(26)20(9-10-20)13-3-6-15(22)7-4-13/h3-8,12H,1-2,9-11H2,(H,23,26)(H,24,25)
• InChIKey: BTRAXDHRJUDHLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.731803
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8591595
• LogD (pH = 7.4): 4.0168295
• Log P: 4.0193205
• 摩尔折射率: 98.6835 cm^3
• 极化性: 39.124825 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.74
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6