methyl N-[4-(4-methoxy-2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]carbamate

• ChemBase编号: 847526
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C1(c2cc(c(cc2C)OC)C)c2c(NC(=O)C1)cc(NC(=O)OC)cc2
• Canonical SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CC2c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C20H22N2O4/c1-11-8-18(25-3)12(2)7-15(11)16-10-19(23)22-17-9-13(5-6-14(16)17)21-20(24)26-4/h5-9,16H,10H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: NGAOQBCIGORIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[4-(4-methoxy-2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]carbamate
• IUPAC传统名: methyl N-[4-(4-methoxy-2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]carbamate
• 别名: methyl [4-(4-methoxy-2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]carbamate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.663615
• LogD (pH = 7.4): 3.6636133
• Log P: 3.663615
• 摩尔折射率: 101.8617 cm^3
• 极化性: 37.53521 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.825512

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.51
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4