6-oxo-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 832813
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C(=O)(c1c[nH]c(=O)cc1)N(Cc1c(cc(c(c1)OC)OC)OC)C(C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(C(=O)c1ccc(=O)[nH]c1)C(C)C)OC
• InChI: InChI=1S/C19H24N2O5/c1-12(2)21(19(23)13-6-7-18(22)20-10-13)11-14-8-16(25-4)17(26-5)9-15(14)24-3/h6-10,12H,11H2,1-5H3,(H,20,22)
• InChIKey: QLUGURGCZQNAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-6-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]-1H-pyridine-3-carboxamide
• 别名: N-isopropyl-6-oxo-N-(2,4,5-trimethoxybenzyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1171637
• LogD (pH = 7.4): 1.1169175
• Log P: 1.1171676
• 摩尔折射率: 98.8297 cm^3
• 极化性: 37.528133 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 1.06
• LOG S: -2.73
• 极化表面积: 80.86 Å^2
• 可自由旋转的化学键: 7