3-[2-(2-methoxyphenoxy)phenyl]-1-(oxan-4-yl)urea

• ChemBase编号: 843277
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(Nc1c(Oc2c(OC)cccc2)cccc1)NC1CCOCC1
• Canonical SMILES: COc1ccccc1Oc1ccccc1NC(=O)NC1CCOCC1
• InChI: InChI=1S/C19H22N2O4/c1-23-17-8-4-5-9-18(17)25-16-7-3-2-6-15(16)21-19(22)20-14-10-12-24-13-11-14/h2-9,14H,10-13H2,1H3,(H2,20,21,22)
• InChIKey: FNHWGKUTYJBWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methoxyphenoxy)phenyl]-1-(oxan-4-yl)urea
• IUPAC传统名: 3-[2-(2-methoxyphenoxy)phenyl]-1-(oxan-4-yl)urea
• 别名: N-[2-(2-methoxyphenoxy)phenyl]-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.855622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4048886
• LogD (pH = 7.4): 2.4048743
• Log P: 2.4048886
• 摩尔折射率: 95.6739 cm^3
• 极化性: 36.526108 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.36
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 5