1-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-ethylurea

• ChemBase编号: 716867
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: N1(C(=O)CC(NC(=O)NCC)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C15H20ClN3O2/c1-2-17-15(21)18-13-9-14(20)19(10-13)7-6-11-4-3-5-12(16)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3,(H2,17,18,21)
• InChIKey: FWBCXQCUUAMXEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-ethylurea
• IUPAC传统名: 1-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-ethylurea
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-N'-ethylurea

理论计算性质

JChem

• Acid pKa: 14.351236
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3011528
• LogD (pH = 7.4): 1.3011528
• Log P: 1.301153
• 摩尔折射率: 81.9578 cm^3
• 极化性: 31.62406 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.49
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4