2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide

• ChemBase编号: 680220
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)NCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H21FN4O2/c1-27-15-7-4-13(5-8-15)12-22-20(26)25-10-2-3-18(25)19-23-16-9-6-14(21)11-17(16)24-19/h4-9,11,18H,2-3,10,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: GCHVGJZCERGZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
• 别名: 2-(5-fluoro-1H-benzimidazol-2-yl)-N-(4-methoxybenzyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.465483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6093602
• LogD (pH = 7.4): 2.716743
• Log P: 2.7183497
• 摩尔折射率: 99.2613 cm^3
• 极化性: 39.06961 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4