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

• ChemBase编号: 716820
• 分子式: C14H19ClN2O2
• 平均质量: 282.76586
• 单一同位素质量: 282.11350554
• SMILES: c1(c(c(ccc1C)Cl)C)NC(=O)NC1CCOCC1
• Canonical SMILES: O=C(Nc1c(C)ccc(c1C)Cl)NC1CCOCC1
• InChI: InChI=1S/C14H19ClN2O2/c1-9-3-4-12(15)10(2)13(9)17-14(18)16-11-5-7-19-8-6-11/h3-4,11H,5-8H2,1-2H3,(H2,16,17,18)
• InChIKey: ILTKLXHNSZEQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-2,6-dimethylphenyl)-1-(oxan-4-yl)urea
• IUPAC传统名: 3-(3-chloro-2,6-dimethylphenyl)-1-(oxan-4-yl)urea
• 别名: N-(3-chloro-2,6-dimethylphenyl)-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.608437
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6931603
• LogD (pH = 7.4): 2.69316
• Log P: 2.6931603
• 摩尔折射率: 77.8571 cm^3
• 极化性: 29.090067 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: 3.25
• LOG S: -4.04
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 2