N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 712897
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1CN(CC1)CCOC)C)CC
• Canonical SMILES: COCCN1CCC(C1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)CC
• InChI: InChI=1S/C20H29N3O2/c1-4-18-14(2)17-11-15(5-6-19(17)22-18)12-21-20(24)16-7-8-23(13-16)9-10-25-3/h5-6,11,16,22H,4,7-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: GBJWMXQCXKYGNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.907138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.87709
• LogD (pH = 7.4): 0.6251876
• Log P: 2.4031172
• 摩尔折射率: 101.7914 cm^3
• 极化性: 40.181656 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.47
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7