2-methoxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 615543
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)c(nccc1)OC
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1cccnc1OC
• InChI: InChI=1S/C20H19N3O4/c1-25-16-9-3-4-10-17(16)27-19-14(7-5-11-21-19)13-23-18(24)15-8-6-12-22-20(15)26-2/h3-12H,13H2,1-2H3,(H,23,24)
• InChIKey: NWNMMSSUALFAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 2-methoxy-N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 12.948818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.710428
• LogD (pH = 7.4): 2.7105474
• Log P: 2.71055
• 摩尔折射率: 100.1261 cm^3
• 极化性: 38.18373 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.87
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5