N,2,6-trimethyl-4-oxo-N-[(4-phenoxyphenyl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 521531
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(cc1=O)C)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-15-13-20(25)21(16(2)23-15)22(26)24(3)14-17-9-11-19(12-10-17)27-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3,(H,23,25)
• InChIKey: GLTCXMWPWZUQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-4-oxo-N-[(4-phenoxyphenyl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N,2,6-trimethyl-4-oxo-N-[(4-phenoxyphenyl)methyl]-1H-pyridine-3-carboxamide
• 别名: N,2,6-trimethyl-4-oxo-N-(4-phenoxybenzyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.78309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1303096
• LogD (pH = 7.4): 3.130293
• Log P: 3.13031
• 摩尔折射率: 107.7979 cm^3
• 极化性: 40.273914 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.34
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5