N-[2-(dimethylsulfamoyl)ethyl]-2-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 383353
• 分子式: C13H17N3O4S
• 平均质量: 311.35678
• 单一同位素质量: 311.09397704
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc2oc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H17N3O4S/c1-9-15-11-5-4-10(8-12(11)20-9)13(17)14-6-7-21(18,19)16(2)3/h4-5,8H,6-7H2,1-3H3,(H,14,17)
• InChIKey: SKNZCERZKRSGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-methyl-1,3-benzoxazole-6-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.446479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58999264
• LogD (pH = 7.4): -0.58998674
• Log P: -0.5899866
• 摩尔折射率: 77.154 cm^3
• 极化性: 31.153042 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.79
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4