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

• ChemBase编号: 480550
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: N1(C(=O)CC(NC(=O)c2cc3c([nH]cc3)cc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H18FN3O2/c21-16-3-1-2-13(8-16)11-24-12-17(10-19(24)25)23-20(26)15-4-5-18-14(9-15)6-7-22-18/h1-9,17,22H,10-12H2,(H,23,26)
• InChIKey: KETUVKPPPSQVDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.000642
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2571468
• LogD (pH = 7.4): 2.2571468
• Log P: 2.2571468
• 摩尔折射率: 96.0494 cm^3
• 极化性: 37.292362 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: 3.11
• LOG S: -4.41
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4