N-(1-carbamoylcyclopentyl)-1-benzothiophene-5-carboxamide

• ChemBase编号: 515475
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)c1cc2c(scc2)cc1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H16N2O2S/c16-14(19)15(6-1-2-7-15)17-13(18)11-3-4-12-10(9-11)5-8-20-12/h3-5,8-9H,1-2,6-7H2,(H2,16,19)(H,17,18)
• InChIKey: GGIQCSNYTQMMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-1-benzothiophene-5-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0081005
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1774766
• LogD (pH = 7.4): 2.1774766
• Log P: 2.1774766
• 摩尔折射率: 77.733 cm^3
• 极化性: 30.85313 Å^3
• 极化表面积: 72.19 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: 2
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.59
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 3