3-[2-(2-methylpropanesulfonyl)ethyl]-1-(6-phenoxypyridin-3-yl)urea

• ChemBase编号: 729968
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(CCNC(=O)Nc1cnc(Oc2ccccc2)cc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1ccc(nc1)Oc1ccccc1)C
• InChI: InChI=1S/C18H23N3O4S/c1-14(2)13-26(23,24)11-10-19-18(22)21-15-8-9-17(20-12-15)25-16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H2,19,21,22)
• InChIKey: PQHKVJANVVQAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylpropanesulfonyl)ethyl]-1-(6-phenoxypyridin-3-yl)urea
• IUPAC传统名: 3-[2-(2-methylpropanesulfonyl)ethyl]-1-(6-phenoxypyridin-3-yl)urea
• 别名: N-[2-(isobutylsulfonyl)ethyl]-N'-(6-phenoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.470002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.05433
• LogD (pH = 7.4): 2.0543401
• Log P: 2.054344
• 摩尔折射率: 100.6204 cm^3
• 极化性: 39.184196 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 8