3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-(4-phenoxyphenyl)urea

• ChemBase编号: 445789
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H26N2O4/c1-23(15-21(16-24)11-13-26-14-12-21)20(25)22-17-7-9-19(10-8-17)27-18-5-3-2-4-6-18/h2-10,24H,11-16H2,1H3,(H,22,25)
• InChIKey: RMXCRKOQJDNGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-(4-phenoxyphenyl)urea
• IUPAC传统名: 3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-(4-phenoxyphenyl)urea
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-N'-(4-phenoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.883631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3440664
• LogD (pH = 7.4): 2.3440664
• Log P: 2.3440666
• 摩尔折射率: 105.0982 cm^3
• 极化性: 40.14557 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.79
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6