7-hydroxy-6-methyl-4-(1-methyl-1H-indol-2-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 480163
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c1(n(c2c(c1)cccc2)C)C1c2c(NC(=O)C1)cc(c(c2)C)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H18N2O2/c1-11-7-13-14(9-19(23)20-15(13)10-18(11)22)17-8-12-5-3-4-6-16(12)21(17)2/h3-8,10,14,22H,9H2,1-2H3,(H,20,23)
• InChIKey: JIGPJHQWXBYHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methyl-4-(1-methyl-1H-indol-2-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-6-methyl-4-(1-methylindol-2-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-6-methyl-4-(1-methyl-1H-indol-2-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.534436
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3117435
• LogD (pH = 7.4): 3.3086267
• Log P: 3.3117836
• 摩尔折射率: 91.7893 cm^3
• 极化性: 35.260235 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 1