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

• ChemBase编号: 842063
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CC(NC(=O)Nc2c(C)cccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H25N3O3/c1-15-5-3-4-6-19(15)23-21(26)22-17-13-20(25)24(14-17)12-11-16-7-9-18(27-2)10-8-16/h3-10,17H,11-14H2,1-2H3,(H2,22,23,26)
• InChIKey: DGONWEXZABQJFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.741862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7136188
• LogD (pH = 7.4): 2.7136188
• Log P: 2.7136188
• 摩尔折射率: 105.4672 cm^3
• 极化性: 39.9077 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: 3.37
• LOG S: -4.15
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5