4-methoxy-3-(8-methoxyquinolin-5-yl)-N-methylbenzamide

• ChemBase编号: 711727
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(c2cc(C(=O)NC)ccc2OC)c2c(nccc2)c(cc1)OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)c1ccc(c2c1cccn2)OC)OC
• InChI: InChI=1S/C19H18N2O3/c1-20-19(22)12-6-8-16(23-2)15(11-12)13-7-9-17(24-3)18-14(13)5-4-10-21-18/h4-11H,1-3H3,(H,20,22)
• InChIKey: GKVMQERQSFYUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-(8-methoxyquinolin-5-yl)-N-methylbenzamide
• IUPAC传统名: 4-methoxy-3-(8-methoxyquinolin-5-yl)-N-methylbenzamide
• 别名: 4-methoxy-3-(8-methoxyquinolin-5-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.168414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5364597
• LogD (pH = 7.4): 2.5370915
• Log P: 2.5370996
• 摩尔折射率: 92.017 cm^3
• 极化性: 37.64184 Å^3
• 极化表面积: 60.45 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: 2.06
• LOG S: -3.31
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4