N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 359708
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCc2nc3c([nH]2)cccc3)CCC(=O)N1
• InChI: InChI=1S/C24H27FN4O3/c1-32-17-7-6-16(18(25)14-17)15-24(12-9-23(31)29-24)11-8-22(30)26-13-10-21-27-19-4-2-3-5-20(19)28-21/h2-7,14H,8-13,15H2,1H3,(H,26,30)(H,27,28)(H,29,31)
• InChIKey: SJBBCUQYQJVEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.797499
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9166846
• LogD (pH = 7.4): 2.1395466
• Log P: 2.1433926
• 摩尔折射率: 117.6723 cm^3
• 极化性: 46.5157 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.51
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8