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

• ChemBase编号: 563188
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc2oc(nc2cc1)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H25N3O4S/c1-21(2)26(23,24)11-10-19-17(22)14-8-9-15-16(12-14)25-18(20-15)13-6-4-3-5-7-13/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,22)
• InChIKey: UZHAAGJSDULRCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4441595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5235122
• LogD (pH = 7.4): 1.5235156
• Log P: 1.5235156
• 摩尔折射率: 98.3562 cm^3
• 极化性: 39.602757 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.05
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5