5-acetyl-6-methyl-2-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 655897
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N(CC=C)CCSc1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1cc(C(=O)C)c([nH]c1=O)C)CCSc1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c1-4-10-22(11-12-26-16-8-6-5-7-9-16)20(25)18-13-17(15(3)23)14(2)21-19(18)24/h4-9,13H,1,10-12H2,2-3H3,(H,21,24)
• InChIKey: FWNGMOADGWPGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-2-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-acetyl-6-methyl-2-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)-1H-pyridine-3-carboxamide
• 别名: 5-acetyl-N-allyl-6-methyl-2-oxo-N-[2-(phenylthio)ethyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.188852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1127608
• LogD (pH = 7.4): 2.112144
• Log P: 2.1127691
• 摩尔折射率: 107.3184 cm^3
• 极化性: 40.191006 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.61
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 8