N-[2-methyl-4-(2,3,4-trimethoxyphenyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 338920
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(c(c(ccc1c1cc(c(NC(=O)c2cnccc2)cc1)C)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1ccc(c(c1)C)NC(=O)c1cccnc1
• InChI: InChI=1S/C22H22N2O4/c1-14-12-15(17-8-10-19(26-2)21(28-4)20(17)27-3)7-9-18(14)24-22(25)16-6-5-11-23-13-16/h5-13H,1-4H3,(H,24,25)
• InChIKey: HFQQMEHQLHZISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-4-(2,3,4-trimethoxyphenyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-methyl-4-(2,3,4-trimethoxyphenyl)phenyl]pyridine-3-carboxamide
• 别名: N-(2',3',4'-trimethoxy-3-methylbiphenyl-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.074771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5311487
• LogD (pH = 7.4): 3.5350404
• Log P: 3.5350912
• 摩尔折射率: 109.0016 cm^3
• 极化性: 42.306572 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.99
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6