N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 839527
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(O)ccc2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)C1CC1
• InChI: InChI=1S/C22H20N2O3/c25-18-8-4-5-15(13-18)14-24(17-9-10-17)22(27)19-11-12-20(23-21(19)26)16-6-2-1-3-7-16/h1-8,11-13,17,25H,9-10,14H2,(H,23,26)
• InChIKey: ODUXLTCJSRYOMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3346615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4288292
• LogD (pH = 7.4): 2.4239857
• Log P: 2.4288914
• 摩尔折射率: 105.223 cm^3
• 极化性: 39.484364 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.94
• LOG S: -2.9
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5