1-(4-fluorophenyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 476502
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: C1(CC1)(C(=O)NCc1nc2c([nH]1)cc(cc2)OC)c1ccc(cc1)F
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O2/c1-25-14-6-7-15-16(10-14)23-17(22-15)11-21-18(24)19(8-9-19)12-2-4-13(20)5-3-12/h2-7,10H,8-9,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: LCQMOSFJNPOXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.383576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5160303
• LogD (pH = 7.4): 2.7282963
• Log P: 2.7319307
• 摩尔折射率: 90.8875 cm^3
• 极化性: 36.087055 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.1
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5