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

• ChemBase编号: 337519
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20FN3O2/c22-16-7-5-14(6-8-16)9-10-25-13-17(12-20(25)26)23-21(27)19-11-15-3-1-2-4-18(15)24-19/h1-8,11,17,24H,9-10,12-13H2,(H,23,27)
• InChIKey: PCRCOEQODFZBQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.363069
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.465809
• LogD (pH = 7.4): 2.465805
• Log P: 2.4658093
• 摩尔折射率: 100.6819 cm^3
• 极化性: 39.141575 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.66
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5