3-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1-(thiophen-2-yl)urea

• ChemBase编号: 655145
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)CC(NC(=O)Nc2sccc2)C1)C1CCCCCC1
• Canonical SMILES: O=C(Nc1cccs1)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C16H23N3O2S/c20-15-10-12(17-16(21)18-14-8-5-9-22-14)11-19(15)13-6-3-1-2-4-7-13/h5,8-9,12-13H,1-4,6-7,10-11H2,(H2,17,18,21)
• InChIKey: HMRKEKHBPTXLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1-(thiophen-2-yl)urea
• IUPAC传统名: 3-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1-(thiophen-2-yl)urea
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-N'-2-thienylurea

理论计算性质

JChem

• Acid pKa: 10.779382
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5350094
• LogD (pH = 7.4): 2.5348394
• Log P: 2.5350115
• 摩尔折射率: 86.4761 cm^3
• 极化性: 33.20712 Å^3
• 极化表面积: 61.44 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: 3.6
• LOG S: -3.93
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3