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

• ChemBase编号: 779576
• 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)C(CN1CCOCC1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(CN1CCOCC1)C)C
• InChI: InChI=1S/C21H31N3O2/c1-5-19-16(4)18-11-14(2)10-17(20(18)23-19)12-22-21(25)15(3)13-24-6-8-26-9-7-24/h10-11,15,23H,5-9,12-13H2,1-4H3,(H,22,25)
• InChIKey: OXQSMSKXBLOUKD-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-methyl-3-(morpholin-4-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-(morpholin-4-yl)propanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-morpholin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.951305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.174507
• LogD (pH = 7.4): 2.8330286
• Log P: 3.2185464
• 摩尔折射率: 106.5952 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6