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

• ChemBase编号: 580781
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1cc2c(c([nH]c2cc1)CC)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C19H25N3O2/c1-4-16-12(2)15-10-14(7-8-17(15)21-16)11-20-19(24)13(3)22-9-5-6-18(22)23/h7-8,10,13,21H,4-6,9,11H2,1-3H3,(H,20,24)
• InChIKey: UADSHOQVTDFYDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.09
• LOG S: -3.37
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2

JChem

• 摩尔折射率: 94.866 cm^3
• 极化性: 37.316223 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
• Acid pKa: 15.567468
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.166288
• LogD (pH = 7.4): 2.166288
• Log P: 2.166288