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

• ChemBase编号: 633197
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: C(=O)(Nc1c(cc(cc1)C)C)NC1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)NC1CCOCC1
• InChI: InChI=1S/C14H20N2O2/c1-10-3-4-13(11(2)9-10)16-14(17)15-12-5-7-18-8-6-12/h3-4,9,12H,5-8H2,1-2H3,(H2,15,16,17)
• InChIKey: LJONGIHWNYYJRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.149994
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0891156
• LogD (pH = 7.4): 2.0891156
• Log P: 2.0891156
• 摩尔折射率: 73.0523 cm^3
• 极化性: 27.201672 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: 2.19
• LOG S: -2.88
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 2