methyl 2-[4-hydroxy-3-(8-methylquinolin-5-yl)phenyl]acetate

• ChemBase编号: 437704
• 分子式: C19H17NO3
• 平均质量: 307.34318
• 单一同位素质量: 307.12084341
• SMILES: c1(c2c(ccc(c2)CC(=O)OC)O)c2c(nccc2)c(cc1)C
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)c1ccc(c2c1cccn2)C)O
• InChI: InChI=1S/C19H17NO3/c1-12-5-7-14(15-4-3-9-20-19(12)15)16-10-13(6-8-17(16)21)11-18(22)23-2/h3-10,21H,11H2,1-2H3
• InChIKey: ZJEKIJQSDQNMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-hydroxy-3-(8-methylquinolin-5-yl)phenyl]acetate
• IUPAC传统名: methyl 2-[4-hydroxy-3-(8-methylquinolin-5-yl)phenyl]acetate
• 别名: methyl [4-hydroxy-3-(8-methylquinolin-5-yl)phenyl]acetate

理论计算性质

JChem

• Acid pKa: 9.119315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7405689
• LogD (pH = 7.4): 3.7630584
• Log P: 3.7716243
• 摩尔折射率: 88.2143 cm^3
• 极化性: 36.608902 Å^3
• 极化表面积: 59.42 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.36
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4