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

• ChemBase编号: 678158
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H20FN3O2/c1-13-17-7-2-3-8-18(17)24-20(13)21(27)23-16-10-19(26)25(12-16)11-14-5-4-6-15(22)9-14/h2-9,16,24H,10-12H2,1H3,(H,23,27)
• InChIKey: CJNOEKOKDPCIHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.550136
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6905694
• LogD (pH = 7.4): 2.6905692
• Log P: 2.6905694
• 摩尔折射率: 100.9681 cm^3
• 极化性: 39.06291 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.64
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4