6-(2,3-dimethoxy-5-methylphenyl)-N-ethylpyridine-3-carboxamide

• ChemBase编号: 785619
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(c(cc(c1)C)OC)OC)c1ncc(C(=O)NCC)cc1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)c1cc(C)cc(c1OC)OC
• InChI: InChI=1S/C17H20N2O3/c1-5-18-17(20)12-6-7-14(19-10-12)13-8-11(2)9-15(21-3)16(13)22-4/h6-10H,5H2,1-4H3,(H,18,20)
• InChIKey: XOOIZQPIOQDXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dimethoxy-5-methylphenyl)-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-(2,3-dimethoxy-5-methylphenyl)-N-ethylpyridine-3-carboxamide
• 别名: 6-(2,3-dimethoxy-5-methylphenyl)-N-ethylnicotinamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.4178495
• Log P: 2.4178522
• 摩尔折射率: 85.3566 cm^3
• 极化性: 33.700302 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.867083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4176486

Provided by Chembridge

• Log P: 2.12
• LOG S: -3.2
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1