2-[cyclohexyl(methyl)amino]-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)pyridine-3-carboxamide

• ChemBase编号: 768915
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(N(C3CCCCC3)C)nccc2)C=C1
• Canonical SMILES: O=C(c1cccnc1N(C1CCCCC1)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H23N3O3S/c1-20(14-6-3-2-4-7-14)16-15(8-5-10-18-16)17(21)19-13-9-11-24(22,23)12-13/h5,8-11,13-14H,2-4,6-7,12H2,1H3,(H,19,21)
• InChIKey: BICNHXMWUNWBIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclohexyl(methyl)amino]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-[cyclohexyl(methyl)amino]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)pyridine-3-carboxamide
• 别名: 2-[cyclohexyl(methyl)amino]-N-(1,1-dioxido-2,3-dihydro-3-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.276318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2822762
• LogD (pH = 7.4): 1.4257083
• Log P: 1.4279101
• 摩尔折射率: 94.0936 cm^3
• 极化性: 36.168068 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.26
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4