6-(4-methoxyphenyl)-2-oxo-N-[2-(propan-2-ylsulfanyl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 527516
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(c(=O)[nH]c(cc1)c1ccc(cc1)OC)C(=O)NCCSC(C)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)NCCSC(C)C
• InChI: InChI=1S/C18H22N2O3S/c1-12(2)24-11-10-19-17(21)15-8-9-16(20-18(15)22)13-4-6-14(23-3)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: MUMKARWEICSLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-2-oxo-N-[2-(propan-2-ylsulfanyl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(isopropylsulfanyl)ethyl]-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(isopropylthio)ethyl]-6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.5185311
• Log P: 1.5192679
• 摩尔折射率: 99.3765 cm^3
• 极化性: 37.440247 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.117347
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5192585

Provided by Chembridge

• Log P: 2.13
• LOG S: -3.54
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2