N-[2-(2-chlorophenoxy)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 620945
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: c12C(C(=O)NCCOc3c(Cl)cccc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCOc1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O4/c1-25-12-6-7-16-13(10-12)14(11-18(23)22-16)19(24)21-8-9-26-17-5-3-2-4-15(17)20/h2-7,10,14H,8-9,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: KSBANDHUEWLEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenoxy)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenoxy)ethyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(2-chlorophenoxy)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.995924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2465198
• LogD (pH = 7.4): 2.2465198
• Log P: 2.2465198
• 摩尔折射率: 98.9649 cm^3
• 极化性: 37.767254 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.75
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6