N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 707304
• 分子式: C22H21ClN2O3
• 平均质量: 396.86674
• 单一同位素质量: 396.12407022
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)C)Cl
• InChI: InChI=1S/C22H21ClN2O3/c1-3-28-20-12-9-17(23)13-16(20)14-25(2)22(27)18-10-11-19(24-21(18)26)15-7-5-4-6-8-15/h4-13H,3,14H2,1-2H3,(H,24,26)
• InChIKey: WUGDEXGGBUGJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.070064
• LogD (pH = 7.4): 3.0693226
• Log P: 3.0700736
• 摩尔折射率: 112.0475 cm^3
• 极化性: 42.144905 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.03
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6