1-cyclohexyl-3-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}urea

• ChemBase编号: 465213
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CC(NC(=O)NC2CCCCC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-26-18-9-7-15(8-10-18)11-12-23-14-17(13-19(23)24)22-20(25)21-16-5-3-2-4-6-16/h7-10,16-17H,2-6,11-14H2,1H3,(H2,21,22,25)
• InChIKey: QBZFREVPMSNDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}urea
• IUPAC传统名: 1-cyclohexyl-3-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}urea
• 别名: N-cyclohexyl-N'-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}urea

理论计算性质

JChem

• Acid pKa: 14.868172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9818994
• LogD (pH = 7.4): 1.9818995
• Log P: 1.9818995
• 摩尔折射率: 99.8818 cm^3
• 极化性: 38.888237 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 4.1
• LOG S: -3.96
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5