5-methoxy-4-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 702450
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C19H22N2O3/c1-12(14-8-7-13-5-3-4-6-15(13)9-14)21-19(23)16-10-17(22)18(24-2)11-20-16/h7-12H,3-6H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: BXJIKQRIHMRYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.27762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7773478
• LogD (pH = 7.4): 2.7719727
• Log P: 2.777417
• 摩尔折射率: 94.8728 cm^3
• 极化性: 35.27958 Å^3
• 极化表面积: 67.43 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: 1.82
• LOG S: -3.13
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4