N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 785948
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)cn(c(=O)cc1)C
• Canonical SMILES: CCSCCN(C(=O)c1ccc(=O)n(c1)C)C1CCCCC1
• InChI: InChI=1S/C17H26N2O2S/c1-3-22-12-11-19(15-7-5-4-6-8-15)17(21)14-9-10-16(20)18(2)13-14/h9-10,13,15H,3-8,11-12H2,1-2H3
• InChIKey: YQKVDUKJFNTTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1606684
• LogD (pH = 7.4): 2.160671
• Log P: 2.160671
• 摩尔折射率: 93.4947 cm^3
• 极化性: 35.578358 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.37
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6