2-(5-acetylthiophen-3-yl)-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)acetamide

• ChemBase编号: 741087
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cc(sc1)C(=O)C)C1CCCCCC1
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C19H26N2O3S/c1-13(22)17-8-14(12-25-17)9-18(23)20-15-10-19(24)21(11-15)16-6-4-2-3-5-7-16/h8,12,15-16H,2-7,9-11H2,1H3,(H,20,23)
• InChIKey: QPWKETJYUWWNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.732745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9857433
• LogD (pH = 7.4): 1.9857433
• Log P: 1.9857433
• 摩尔折射率: 97.0932 cm^3
• 极化性: 37.663887 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.84
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5