N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 464951
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)c2cnccc2)cccn1
• Canonical SMILES: O=C(c1cccnc1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H19N3O2/c1-14-6-3-7-15(2)18(14)25-20-17(9-5-11-22-20)13-23-19(24)16-8-4-10-21-12-16/h3-12H,13H2,1-2H3,(H,23,24)
• InChIKey: YWXWOUPMSCERON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.680396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4531326
• LogD (pH = 7.4): 3.4582124
• Log P: 3.458278
• 摩尔折射率: 96.9686 cm^3
• 极化性: 36.65763 Å^3
• 极化表面积: 64.11 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: 3.18
• LOG S: -4.35
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5