7-(2-methoxyethoxy)-4-(3-methyl-1H-indol-2-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 482650
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1([nH]c2c(c1C)cccc2)C1c2c(NC(=O)C1)cc(cc2)OCCOC
• Canonical SMILES: COCCOc1ccc2c(c1)NC(=O)CC2c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H22N2O3/c1-13-15-5-3-4-6-18(15)23-21(13)17-12-20(24)22-19-11-14(7-8-16(17)19)26-10-9-25-2/h3-8,11,17,23H,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: WSFKDWLOZLTGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethoxy)-4-(3-methyl-1H-indol-2-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(2-methoxyethoxy)-4-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-(2-methoxyethoxy)-4-(3-methyl-1H-indol-2-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.393242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.187026
• LogD (pH = 7.4): 3.1870255
• Log P: 3.187026
• 摩尔折射率: 102.4184 cm^3
• 极化性: 39.77589 Å^3
• 极化表面积: 63.35 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: 3.12
• LOG S: -4.42
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 5