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

• ChemBase编号: 498516
• 分子式: C20H22N2O6
• 平均质量: 386.39848
• 单一同位素质量: 386.14778643
• SMILES: C1(c2c(cc(c(c2)OC)OC)OC)c2c(NC(=O)C1)cc(NC(=O)OC)cc2
• Canonical SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CC2c1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C20H22N2O6/c1-25-16-10-18(27-3)17(26-2)8-14(16)13-9-19(23)22-15-7-11(5-6-12(13)15)21-20(24)28-4/h5-8,10,13H,9H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: ZGURETQJUSUHAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.825343
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3214295
• LogD (pH = 7.4): 2.321428
• Log P: 2.3214297
• 摩尔折射率: 104.7057 cm^3
• 极化性: 39.08846 Å^3
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.36
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 6