N-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

• ChemBase编号: 467282
• 分子式: C20H19ClN2O4
• 平均质量: 386.82886
• 单一同位素质量: 386.10333478
• SMILES: C1(c2c(NC(=O)C1)cc(NC(=O)CC)c(c2)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CCC(=O)Nc1cc2NC(=O)CC(c2cc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C20H19ClN2O4/c1-3-19(24)22-15-8-16-13(4-10(15)2)11(6-20(25)23-16)12-5-17-18(7-14(12)21)27-9-26-17/h4-5,7-8,11H,3,6,9H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: IODRWVZVOZIZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide
• IUPAC传统名: N-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]propanamide
• 别名: N-[4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.622662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6163876
• LogD (pH = 7.4): 3.6163874
• Log P: 3.6163876
• 摩尔折射率: 103.9323 cm^3
• 极化性: 38.774574 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.24
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 3