3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase编号: 359143
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(C(c2nocc2)C)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C16H22N4O4S/c1-4-10-17-25(22,23)14-7-5-13(6-8-14)18-16(21)20(3)12(2)15-9-11-24-19-15/h5-9,11-12,17H,4,10H2,1-3H3,(H,18,21)
• InChIKey: UXTADJCIPRJWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]-1-[4-(propylsulfamoyl)phenyl]urea
• 别名: 4-({[(1-isoxazol-3-ylethyl)(methyl)amino]carbonyl}amino)-N-propylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.194688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7730467
• LogD (pH = 7.4): 1.7724377
• Log P: 1.7730546
• 摩尔折射率: 95.7446 cm^3
• 极化性: 36.477608 Å^3
• 极化表面积: 104.54 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: 2
• Log P: 1.46
• LOG S: -3.12
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6