methyl 5-(7-ethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-hydroxybenzoate

• ChemBase编号: 554316
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: c1(cc(C2c3c(NC(=O)C2)cc(cc3)OCC)ccc1O)C(=O)OC
• Canonical SMILES: CCOc1ccc2c(c1)NC(=O)CC2c1ccc(c(c1)C(=O)OC)O
• InChI: InChI=1S/C19H19NO5/c1-3-25-12-5-6-13-14(10-18(22)20-16(13)9-12)11-4-7-17(21)15(8-11)19(23)24-2/h4-9,14,21H,3,10H2,1-2H3,(H,20,22)
• InChIKey: BYYMCBVJCBZZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(7-ethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-hydroxybenzoate
• IUPAC传统名: methyl 5-(7-ethoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)-2-hydroxybenzoate
• 别名: methyl 5-(7-ethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-hydroxybenzoate

理论计算性质

JChem

• Acid pKa: 9.68453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.486462
• LogD (pH = 7.4): 3.4842582
• Log P: 3.4864902
• 摩尔折射率: 94.0475 cm^3
• 极化性: 35.315475 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.23
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5