N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 833561
• 分子式: C23H30N4O6S
• 平均质量: 490.5725
• 单一同位素质量: 490.1886057
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)C2C3(OC(=O)C2)CCCCC3)cccc1)N(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C23H30N4O6S/c1-15-19(14-24-21(29)17-13-20(28)33-23(17)11-7-4-8-12-23)25-22(32-15)16-9-5-6-10-18(16)26-34(30,31)27(2)3/h5-6,9-10,17,26H,4,7-8,11-14H2,1-3H3,(H,24,29)
• InChIKey: KBBKWOIFRSPNEY-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]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-{[2-(2-{[(dimethylamino)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.75111
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0043596
• LogD (pH = 7.4): 0.98784995
• Log P: 1.0045809
• 摩尔折射率: 134.3191 cm^3
• 极化性: 49.70962 Å^3
• 极化表面积: 130.84 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: 8
• 质子供体: 2
• Log P: 2.19
• LOG S: -5.25
• 极化表面积: 130.84 Å^2
• 可自由旋转的化学键: 5