4-(1-benzothiophene-2-carbonyl)-N-cyclohexyl-N-methylmorpholine-2-carboxamide

• ChemBase编号: 640121
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: c1(C(=O)N2CC(C(=O)N(C3CCCCC3)C)OCC2)sc2c(c1)cccc2
• Canonical SMILES: O=C(N(C1CCCCC1)C)C1OCCN(C1)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C21H26N2O3S/c1-22(16-8-3-2-4-9-16)20(24)17-14-23(11-12-26-17)21(25)19-13-15-7-5-6-10-18(15)27-19/h5-7,10,13,16-17H,2-4,8-9,11-12,14H2,1H3
• InChIKey: NZHFZAMOVRCXBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzothiophene-2-carbonyl)-N-cyclohexyl-N-methylmorpholine-2-carboxamide
• IUPAC传统名: 4-(1-benzothiophene-2-carbonyl)-N-cyclohexyl-N-methylmorpholine-2-carboxamide
• 别名: 4-(1-benzothien-2-ylcarbonyl)-N-cyclohexyl-N-methyl-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.627314
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1908216
• LogD (pH = 7.4): 3.1908216
• Log P: 3.1908216
• 摩尔折射率: 105.5882 cm^3
• 极化性: 41.8868 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3