N-[1-(methylcarbamoyl)cyclohexyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 342675
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: s1c(C(=O)NC2(C(=O)NC)CCCCC2)ccc1C1OCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H24N2O3S/c1-18-16(21)17(9-3-2-4-10-17)19-15(20)14-8-7-13(23-14)12-6-5-11-22-12/h7-8,12H,2-6,9-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: VDVLRDIHISZOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methylcarbamoyl)cyclohexyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[1-(methylcarbamoyl)cyclohexyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-{1-[(methylamino)carbonyl]cyclohexyl}-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.992985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3563588
• LogD (pH = 7.4): 2.3563585
• Log P: 2.3563588
• 摩尔折射率: 89.3429 cm^3
• 极化性: 34.42057 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: 1.07
• LOG S: -2.57
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4