N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 588941
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C21H31N3O2/c1-5-19-15(3)18-11-14(2)10-17(20(18)23-19)12-22-21(25)16-6-7-24(13-16)8-9-26-4/h10-11,16,23H,5-9,12-13H2,1-4H3,(H,22,25)
• InChIKey: RZBOVZDSJKXASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.946341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36097482
• LogD (pH = 7.4): 1.1450942
• Log P: 2.9165385
• 摩尔折射率: 106.8326 cm^3
• 极化性: 41.947506 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: 2.53
• LOG S: -3.97
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7