N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 823985
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(O)ccc2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1c(C)cc([nH]c1=O)C)C1CC1
• InChI: InChI=1S/C18H20N2O3/c1-11-8-12(2)19-17(22)16(11)18(23)20(14-6-7-14)10-13-4-3-5-15(21)9-13/h3-5,8-9,14,21H,6-7,10H2,1-2H3,(H,19,22)
• InChIKey: RWNDIEJXNCLUAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.404297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5763668
• LogD (pH = 7.4): 1.572177
• Log P: 1.5764208
• 摩尔折射率: 89.641 cm^3
• 极化性: 33.507767 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.69
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4