3-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1-(thiophen-2-yl)urea

• ChemBase编号: 390158
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1sccc1)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1cccs1)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H21N3O2S/c22-17-12-15(19-18(23)20-16-9-5-11-24-16)13-21(17)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H2,19,20,23)
• InChIKey: SBEUTWPFKMDJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1-(thiophen-2-yl)urea
• IUPAC传统名: 3-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1-(thiophen-2-yl)urea
• 别名: N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-N'-2-thienylurea

理论计算性质

JChem

• Acid pKa: 10.779383
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7488732
• LogD (pH = 7.4): 2.748703
• Log P: 2.7488754
• 摩尔折射率: 94.8295 cm^3
• 极化性: 36.138744 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6