N-[(4-methoxynaphthalen-1-yl)methyl]-6-oxo-N-(propan-2-yl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 361987
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C(=O)(c1c[nH]c(=O)cc1)N(Cc1c2c(c(cc1)OC)cccc2)C(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN(C(=O)c1ccc(=O)[nH]c1)C(C)C
• InChI: InChI=1S/C21H22N2O3/c1-14(2)23(21(25)15-9-11-20(24)22-12-15)13-16-8-10-19(26-3)18-7-5-4-6-17(16)18/h4-12,14H,13H2,1-3H3,(H,22,24)
• InChIKey: UZTPZBOADSKUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxynaphthalen-1-yl)methyl]-6-oxo-N-(propan-2-yl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[(4-methoxynaphthalen-1-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-isopropyl-N-[(4-methoxy-1-naphthyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.421983
• LogD (pH = 7.4): 2.4217367
• Log P: 2.4219868
• 摩尔折射率: 102.3535 cm^3
• 极化性: 39.979877 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: 2.5
• LOG S: -3.89
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5