1-(2-chloro-4,6-dimethylphenyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)urea

• ChemBase编号: 671801
• 分子式: C14H18ClN3O2
• 平均质量: 295.76462
• 单一同位素质量: 295.10875451
• SMILES: C1(=O)N(CCC1NC(=O)Nc1c(cc(cc1C)C)Cl)C
• Canonical SMILES: O=C(Nc1c(C)cc(cc1Cl)C)NC1CCN(C1=O)C
• InChI: InChI=1S/C14H18ClN3O2/c1-8-6-9(2)12(10(15)7-8)17-14(20)16-11-4-5-18(3)13(11)19/h6-7,11H,4-5H2,1-3H3,(H2,16,17,20)
• InChIKey: NRWXFFJMDDGZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4,6-dimethylphenyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
• IUPAC传统名: 1-(2-chloro-4,6-dimethylphenyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
• 别名: N-(2-chloro-4,6-dimethylphenyl)-N'-(1-methyl-2-oxopyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.444194
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.950758
• LogD (pH = 7.4): 1.9507544
• Log P: 1.9507581
• 摩尔折射率: 79.7235 cm^3
• 极化性: 29.646915 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.89
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2