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

• ChemBase编号: 660888
• 分子式: C18H27FN4O2
• 平均质量: 350.4309832
• 单一同位素质量: 350.21180434
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1cc(c(cc1)C)F)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2ccc(c(c2)F)C)CCC1=O)C
• InChI: InChI=1S/C18H27FN4O2/c1-13-4-5-14(12-16(13)19)21-18(25)20-9-8-15-6-7-17(24)23(15)11-10-22(2)3/h4-5,12,15H,6-11H2,1-3H3,(H2,20,21,25)
• InChIKey: YKLAYZZVTNICQM-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-fluoro-4-methylphenyl)urea
• IUPAC传统名: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(3-fluoro-4-methylphenyl)urea
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-N'-(3-fluoro-4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.415278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4861803
• LogD (pH = 7.4): 0.26920226
• Log P: 1.3681232
• 摩尔折射率: 97.4923 cm^3
• 极化性: 36.378338 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: 1.85
• LOG S: -3.33
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7