1-(3-acetylphenyl)-3-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}urea

• ChemBase编号: 487680
• 分子式: C21H17F2N3O3
• 平均质量: 397.3747864
• 单一同位素质量: 397.12379786
• SMILES: c1(c(CNC(=O)Nc2cc(C(=O)C)ccc2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C21H17F2N3O3/c1-13(27)14-4-2-6-17(10-14)26-21(28)25-12-15-5-3-9-24-20(15)29-19-8-7-16(22)11-18(19)23/h2-11H,12H2,1H3,(H2,25,26,28)
• InChIKey: VDHWEPJFENUPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-acetylphenyl)-3-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}urea
• IUPAC传统名: 1-(3-acetylphenyl)-3-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}urea
• 别名: N-(3-acetylphenyl)-N'-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.2448845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5456285
• LogD (pH = 7.4): 3.5456822
• Log P: 3.5456836
• 摩尔折射率: 104.34 cm^3
• 极化性: 38.499264 Å^3
• 极化表面积: 80.32 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: 3.55
• LOG S: -5.79
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6