3-(5-methoxy-2-methylphenyl)-1-(oxan-4-yl)urea

• ChemBase编号: 575545
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C(=O)(Nc1cc(ccc1C)OC)NC1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)NC1CCOCC1)C
• InChI: InChI=1S/C14H20N2O3/c1-10-3-4-12(18-2)9-13(10)16-14(17)15-11-5-7-19-8-6-11/h3-4,9,11H,5-8H2,1-2H3,(H2,15,16,17)
• InChIKey: TTYPLAWFRDGJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methoxy-2-methylphenyl)-1-(oxan-4-yl)urea
• IUPAC传统名: 3-(5-methoxy-2-methylphenyl)-1-(oxan-4-yl)urea
• 别名: N-(5-methoxy-2-methylphenyl)-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.265215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4180229
• LogD (pH = 7.4): 1.4180224
• Log P: 1.418023
• 摩尔折射率: 74.4743 cm^3
• 极化性: 27.969156 Å^3
• 极化表面积: 59.59 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: 1.95
• LOG S: -2.79
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 3