2-(dimethylamino)-N-[4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

• ChemBase编号: 522680
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c12c(C(c3cc(c(cc3)OC)O)CC(=O)N1)cc(c(c2)NC(=O)CN(C)C)C
• Canonical SMILES: COc1ccc(cc1O)C1CC(=O)Nc2c1cc(C)c(c2)NC(=O)CN(C)C
• InChI: InChI=1S/C21H25N3O4/c1-12-7-15-14(13-5-6-19(28-4)18(25)8-13)9-20(26)23-17(15)10-16(12)22-21(27)11-24(2)3/h5-8,10,14,25H,9,11H2,1-4H3,(H,22,27)(H,23,26)
• InChIKey: JRHPDLBHEZANQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.876234
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.45172113
• LogD (pH = 7.4): 1.9186028
• Log P: 2.1188357
• 摩尔折射率: 110.6068 cm^3
• 极化性: 40.893917 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: 0.94
• LOG S: -2.8
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5