N-[2-(benzyloxy)ethyl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 332427
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(C(=O)NCCOCc2ccccc2)cc(c(nc1)C)C
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)NCCOCc1ccccc1
• InChI: InChI=1S/C17H20N2O2/c1-13-10-16(11-19-14(13)2)17(20)18-8-9-21-12-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,18,20)
• InChIKey: MYDYEOYGNNXFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-5,6-dimethylpyridine-3-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.204384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0750027
• LogD (pH = 7.4): 2.1511095
• Log P: 2.152179
• 摩尔折射率: 83.165 cm^3
• 极化性: 31.598211 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.9
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6