5-cyano-N,4-dimethyl-6-oxo-N-[(4-phenoxyphenyl)methyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 557321
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C22H19N3O3/c1-15-19(12-23)21(26)24-13-20(15)22(27)25(2)14-16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-11,13H,14H2,1-2H3,(H,24,26)
• InChIKey: AHMPJLOUAUQJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N,4-dimethyl-6-oxo-N-[(4-phenoxyphenyl)methyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N,4-dimethyl-6-oxo-N-[(4-phenoxyphenyl)methyl]-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N,4-dimethyl-6-oxo-N-(4-phenoxybenzyl)-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.005373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3604908
• LogD (pH = 7.4): 1.9388043
• Log P: 2.3723054
• 摩尔折射率: 105.8491 cm^3
• 极化性: 40.115173 Å^3
• 极化表面积: 82.43 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.23
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 5