1-(3-chloro-2,6-dimethylphenyl)-3-(oxolan-3-yl)urea

• ChemBase编号: 781179
• 分子式: C13H17ClN2O2
• 平均质量: 268.73928
• 单一同位素质量: 268.09785547
• SMILES: c1(c(c(ccc1C)Cl)C)NC(=O)NC1CCOC1
• Canonical SMILES: O=C(Nc1c(C)ccc(c1C)Cl)NC1CCOC1
• InChI: InChI=1S/C13H17ClN2O2/c1-8-3-4-11(14)9(2)12(8)16-13(17)15-10-5-6-18-7-10/h3-4,10H,5-7H2,1-2H3,(H2,15,16,17)
• InChIKey: WQJDJMYXJNHDIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.593671
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6332004
• LogD (pH = 7.4): 2.6332002
• Log P: 2.6332006
• 摩尔折射率: 72.9917 cm^3
• 极化性: 27.256626 Å^3
• 极化表面积: 50.36 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: 2.86
• LOG S: -3.6
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 2