N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 855609
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CC1NC(=O)CC1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CC1CCC(=O)N1)F
• InChI: InChI=1S/C18H22FN3O2/c1-3-15-10(2)14-7-12(19)6-11(18(14)22-15)9-20-17(24)8-13-4-5-16(23)21-13/h6-7,13,22H,3-5,8-9H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: XRQCGXSWINCLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.535888
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.8133293
• LogD (pH = 7.4): 1.8133291
• Log P: 1.8133295
• 摩尔折射率: 90.0614 cm^3
• 极化性: 35.13083 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 0.86
• LOG S: -2.35
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5