N-[4-(2,3-dichlorophenyl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methoxyacetamide

• ChemBase编号: 671168
• 分子式: C19H18Cl2N2O3
• 平均质量: 393.26382
• 单一同位素质量: 392.06944781
• SMILES: c12c(C(c3c(c(Cl)ccc3)Cl)CC(=O)N1)ccc(c2C)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1ccc2c(c1C)NC(=O)CC2c1cccc(c1Cl)Cl
• InChI: InChI=1S/C19H18Cl2N2O3/c1-10-15(22-17(25)9-26-2)7-6-12-13(8-16(24)23-19(10)12)11-4-3-5-14(20)18(11)21/h3-7,13H,8-9H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: YJBXXUYNBNGXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,3-dichlorophenyl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methoxyacetamide
• IUPAC传统名: N-[4-(2,3-dichlorophenyl)-8-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-methoxyacetamide
• 别名: N-[4-(2,3-dichlorophenyl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.838216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7225416
• LogD (pH = 7.4): 3.72254
• Log P: 3.7225416
• 摩尔折射率: 104.7967 cm^3
• 极化性: 38.911045 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.36
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4