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

• ChemBase编号: 837737
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(Nc1ccc(Oc2ccc(cc2)OC)cc1)NC1CCOCC1
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1)NC(=O)NC1CCOCC1
• InChI: InChI=1S/C19H22N2O4/c1-23-16-6-8-18(9-7-16)25-17-4-2-14(3-5-17)20-19(22)21-15-10-12-24-13-11-15/h2-9,15H,10-13H2,1H3,(H2,20,21,22)
• InChIKey: ROHYRNJZHZDOMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.039954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4048886
• LogD (pH = 7.4): 2.4048886
• Log P: 2.4048886
• 摩尔折射率: 95.6739 cm^3
• 极化性: 36.521824 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: 2.71
• LOG S: -4.01
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 5