methyl 4-(8-methoxy-2-methylquinolin-5-yl)pyridine-2-carboxylate

• ChemBase编号: 381293
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c12c(nc(cc2)C)c(ccc1c1cc(C(=O)OC)ncc1)OC
• Canonical SMILES: COC(=O)c1nccc(c1)c1ccc(c2c1ccc(n2)C)OC
• InChI: InChI=1S/C18H16N2O3/c1-11-4-5-14-13(6-7-16(22-2)17(14)20-11)12-8-9-19-15(10-12)18(21)23-3/h4-10H,1-3H3
• InChIKey: NCZHZFYTAGQRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(8-methoxy-2-methylquinolin-5-yl)pyridine-2-carboxylate
• IUPAC传统名: methyl 4-(8-methoxy-2-methylquinolin-5-yl)pyridine-2-carboxylate
• 别名: methyl 4-(8-methoxy-2-methylquinolin-5-yl)pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7204828
• LogD (pH = 7.4): 2.7234418
• Log P: 2.7234795
• 摩尔折射率: 85.6666 cm^3
• 极化性: 35.73583 Å^3
• 极化表面积: 61.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.46
• 极化表面积: 61.31 Å^2
• 可自由旋转的化学键: 4