2-[2-(2-methoxyquinolin-3-yl)-4-methylphenoxy]acetamide

• ChemBase编号: 594107
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(c(nc2c(c1)cccc2)OC)c1c(OCC(=O)N)ccc(c1)C
• Canonical SMILES: COc1nc2ccccc2cc1c1cc(C)ccc1OCC(=O)N
• InChI: InChI=1S/C19H18N2O3/c1-12-7-8-17(24-11-18(20)22)14(9-12)15-10-13-5-3-4-6-16(13)21-19(15)23-2/h3-10H,11H2,1-2H3,(H2,20,22)
• InChIKey: AOXKQTZLEBLKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyquinolin-3-yl)-4-methylphenoxy]acetamide
• IUPAC传统名: 2-[2-(2-methoxyquinolin-3-yl)-4-methylphenoxy]acetamide
• 别名: 2-[2-(2-methoxyquinolin-3-yl)-4-methylphenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.633883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2415788
• LogD (pH = 7.4): 3.2417014
• Log P: 3.241703
• 摩尔折射率: 91.3034 cm^3
• 极化性: 37.78804 Å^3
• 极化表面积: 74.44 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.86
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 5