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

• ChemBase编号: 614598
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1cc(ccc1)C)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2cccc(c2)C)CCC1=O)C
• InChI: InChI=1S/C18H28N4O2/c1-14-5-4-6-15(13-14)20-18(24)19-10-9-16-7-8-17(23)22(16)12-11-21(2)3/h4-6,13,16H,7-12H2,1-3H3,(H2,19,20,24)
• InChIKey: GFAJQXSXJDARGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.595803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6288822
• LogD (pH = 7.4): 0.12650043
• Log P: 1.2254213
• 摩尔折射率: 97.2759 cm^3
• 极化性: 36.688843 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.79
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7