2-(2-methoxyquinolin-3-yl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 758014
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c1(c2c(C(=O)NC)cccn2)c(nc2c(c1)cccc2)OC
• Canonical SMILES: CNC(=O)c1cccnc1c1cc2ccccc2nc1OC
• InChI: InChI=1S/C17H15N3O2/c1-18-16(21)12-7-5-9-19-15(12)13-10-11-6-3-4-8-14(11)20-17(13)22-2/h3-10H,1-2H3,(H,18,21)
• InChIKey: IWIJTWDPCWZKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyquinolin-3-yl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-(2-methoxyquinolin-3-yl)-N-methylpyridine-3-carboxamide
• 别名: 2-(2-methoxyquinolin-3-yl)-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.379375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4570975
• LogD (pH = 7.4): 2.4574025
• Log P: 2.4574063
• 摩尔折射率: 83.3384 cm^3
• 极化性: 34.23844 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.68
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3