N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methoxy-1H-indole-2-carboxamide

• ChemBase编号: 318091
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O3/c1-28-17-6-7-18-14(8-17)9-19(24-18)21(27)23-16-10-20(26)25(12-16)11-13-2-4-15(22)5-3-13/h2-9,16,24H,10-12H2,1H3,(H,23,27)
• InChIKey: PUAZIFOPKVYDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methoxy-1H-indole-2-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methoxy-1H-indole-2-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-5-methoxy-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.690242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0194767
• LogD (pH = 7.4): 2.0194747
• Log P: 2.0194767
• 摩尔折射率: 102.3901 cm^3
• 极化性: 39.826984 Å^3
• 极化表面积: 74.43 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: 2.7
• LOG S: -4.29
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5