N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(morpholin-4-yl)propanamide

• ChemBase编号: 635060
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(N1CCOCC1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(N1CCOCC1)C)C
• InChI: InChI=1S/C20H29N3O2/c1-5-18-14(3)17-11-13(2)10-16(19(17)22-18)12-21-20(24)15(4)23-6-8-25-9-7-23/h10-11,15,22H,5-9,12H2,1-4H3,(H,21,24)
• InChIKey: YIVOUDYQDLQWRM-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]-2-(morpholin-4-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(morpholin-4-yl)propanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-morpholin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.699631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4461863
• LogD (pH = 7.4): 2.9930997
• Log P: 3.0073116
• 摩尔折射率: 101.8152 cm^3
• 极化性: 40.102467 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.19
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5