N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyridine-4-carboxamide

• ChemBase编号: 459724
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N(C(=O)c1ccncc1)(Cc1c(cc(c(c1)OC)OC)OC)C(C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(C(=O)c1ccncc1)C(C)C)OC
• InChI: InChI=1S/C19H24N2O4/c1-13(2)21(19(22)14-6-8-20-9-7-14)12-15-10-17(24-4)18(25-5)11-16(15)23-3/h6-11,13H,12H2,1-5H3
• InChIKey: CGBZNQUFNGQEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-isopropyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyridine-4-carboxamide
• 别名: N-isopropyl-N-(2,4,5-trimethoxybenzyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0756354
• LogD (pH = 7.4): 2.078373
• Log P: 2.078408
• 摩尔折射率: 95.9425 cm^3
• 极化性: 36.781773 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.58
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7