N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]adamantane-1-carboxamide

• ChemBase编号: 343243
• 分子式: C24H32N4O4S
• 平均质量: 472.60028
• 单一同位素质量: 472.21442652
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)C23CC4CC(C2)CC(C3)C4)cccc1)N(C)C
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C24H32N4O4S/c1-15-21(14-25-23(29)24-11-16-8-17(12-24)10-18(9-16)13-24)26-22(32-15)19-6-4-5-7-20(19)27-33(30,31)28(2)3/h4-7,16-18,27H,8-14H2,1-3H3,(H,25,29)
• InChIKey: OCXYOROPBGDRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]adamantane-1-carboxamide
• IUPAC传统名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]adamantane-1-carboxamide
• 别名: N-{[2-(2-{[(dimethylamino)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-adamantanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.751113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1328914
• LogD (pH = 7.4): 2.1163838
• Log P: 2.1331146
• 摩尔折射率: 135.4096 cm^3
• 极化性: 50.00023 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.85
• LOG S: -5.78
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5