3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(3-methanesulfonamidophenyl)urea

• ChemBase编号: 490801
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCc2c(onc2C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C16H22N4O4S/c1-11-15(12(2)24-19-11)8-5-9-17-16(21)18-13-6-4-7-14(10-13)20-25(3,22)23/h4,6-7,10,20H,5,8-9H2,1-3H3,(H2,17,18,21)
• InChIKey: HMAIWIWEPDCSOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(3-methanesulfonamidophenyl)urea
• IUPAC传统名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(3-methanesulfonamidophenyl)urea
• 别名: N-{3-[({[3-(3,5-dimethylisoxazol-4-yl)propyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.482452
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.62731147
• LogD (pH = 7.4): 0.6242373
• Log P: 0.62740576
• 摩尔折射率: 96.3294 cm^3
• 极化性: 36.359783 Å^3
• 极化表面积: 113.33 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: 5
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.41
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6