N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)thiophene-2-carboxamide

• ChemBase编号: 761648
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: N1(C(=O)CC(NC(=O)c2sccc2)C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1cccs1
• InChI: InChI=1S/C16H22N2O2S/c19-15-10-12(17-16(20)14-8-5-9-21-14)11-18(15)13-6-3-1-2-4-7-13/h5,8-9,12-13H,1-4,6-7,10-11H2,(H,17,20)
• InChIKey: AIOHHXLCMDXSOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)thiophene-2-carboxamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.243841
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4479303
• LogD (pH = 7.4): 2.4479303
• Log P: 2.4479303
• 摩尔折射率: 82.639 cm^3
• 极化性: 31.865124 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.63
• LOG S: -3.89
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3