N-[6-methoxy-4-(1-methyl-1H-indol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

• ChemBase编号: 851382
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(n(c2c(c1)cccc2)C)C1c2c(NC(=O)C1)cc(NC(=O)C)c(c2)OC
• Canonical SMILES: COc1cc2c(cc1NC(=O)C)NC(=O)CC2c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-12(25)22-17-11-16-14(9-20(17)27-3)15(10-21(26)23-16)19-8-13-6-4-5-7-18(13)24(19)2/h4-9,11,15H,10H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: WASXKMNIGRICNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-methoxy-4-(1-methyl-1H-indol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide
• IUPAC传统名: N-[6-methoxy-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]acetamide
• 别名: N-[6-methoxy-4-(1-methyl-1H-indol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.415633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1819665
• LogD (pH = 7.4): 2.1819625
• Log P: 2.1819665
• 摩尔折射率: 106.0934 cm^3
• 极化性: 40.267788 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.44
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3