1-(3-chloro-4-methoxyphenyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)urea

• ChemBase编号: 476300
• 分子式: C13H16ClN3O3
• 平均质量: 297.73744
• 单一同位素质量: 297.08801907
• SMILES: C1(=O)N(CCC1NC(=O)Nc1cc(c(cc1)OC)Cl)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)NC1CCN(C1=O)C
• InChI: InChI=1S/C13H16ClN3O3/c1-17-6-5-10(12(17)18)16-13(19)15-8-3-4-11(20-2)9(14)7-8/h3-4,7,10H,5-6H2,1-2H3,(H2,15,16,19)
• InChIKey: NIVILQSRVXYHRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7748995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.76624405
• LogD (pH = 7.4): 0.7662439
• Log P: 0.76624405
• 摩尔折射率: 76.1043 cm^3
• 极化性: 28.692352 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.23
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3