N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 453919
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCn1c(=O)cccc1C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C22H27N3O2/c1-5-19-16(4)18-12-14(2)11-17(22(18)24-19)13-23-20(26)9-10-25-15(3)7-6-8-21(25)27/h6-8,11-12,24H,5,9-10,13H2,1-4H3,(H,23,26)
• InChIKey: UNPLAGLIIFKUGF-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]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.898063
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1465018
• LogD (pH = 7.4): 3.1465018
• Log P: 3.1465018
• 摩尔折射率: 111.7192 cm^3
• 极化性: 42.294437 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.49
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 6