N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 757699
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CC(=O)Nc2c1cc(OC)cc2)C
• InChI: InChI=1S/C24H27N3O3/c1-5-20-14(3)17-9-13(2)8-15(23(17)27-20)12-25-24(29)19-11-22(28)26-21-7-6-16(30-4)10-18(19)21/h6-10,19,27H,5,11-12H2,1-4H3,(H,25,29)(H,26,28)
• InChIKey: RSDDYXLAWDJLIT-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]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.196798
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5705872
• LogD (pH = 7.4): 3.5705872
• Log P: 3.5705872
• 摩尔折射率: 119.0631 cm^3
• 极化性: 45.65122 Å^3
• 极化表面积: 83.22 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: 3
• Log P: 3.31
• LOG S: -4.98
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5