7-hydroxy-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 687978
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: C1(c2c(NC(=O)C1)cc(c(c2)C)O)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C20H21NO3/c1-11-6-15-14(9-20(23)21-17(15)10-18(11)22)16-7-12-4-3-5-13(12)8-19(16)24-2/h6-8,10,14,22H,3-5,9H2,1-2H3,(H,21,23)
• InChIKey: WXTORMJVMDFFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.535359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9972725
• LogD (pH = 7.4): 3.9941623
• Log P: 3.9973123
• 摩尔折射率: 95.196 cm^3
• 极化性: 35.433315 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.26
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2