N-(2-fluoro-4-methoxyphenyl)-2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 852212
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)Nc2c(cc(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H21FN4O2/c1-24-17-7-4-3-6-16(17)22-19(24)18-8-5-11-25(18)20(26)23-15-10-9-13(27-2)12-14(15)21/h3-4,6-7,9-10,12,18H,5,8,11H2,1-2H3,(H,23,26)
• InChIKey: DVSPDGSXKHDLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methoxyphenyl)-2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-4-methoxyphenyl)-2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• 别名: N-(2-fluoro-4-methoxyphenyl)-2-(1-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.593312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1554334
• LogD (pH = 7.4): 3.2339864
• Log P: 3.235121
• 摩尔折射率: 101.1038 cm^3
• 极化性: 38.980434 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3