3-(cyclopentylsulfamoyl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]benzamide

• ChemBase编号: 430053
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(NC1CCCC1)c1cc(C(=O)NCc2c(onc2C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCC1)NCc1c(C)noc1C
• InChI: InChI=1S/C18H23N3O4S/c1-12-17(13(2)25-20-12)11-19-18(22)14-6-5-9-16(10-14)26(23,24)21-15-7-3-4-8-15/h5-6,9-10,15,21H,3-4,7-8,11H2,1-2H3,(H,19,22)
• InChIKey: DDOVDRDAILFQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopentylsulfamoyl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-(cyclopentylsulfamoyl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]benzamide
• 别名: 3-[(cyclopentylamino)sulfonyl]-N-[(3,5-dimethylisoxazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.873601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6518618
• LogD (pH = 7.4): 1.6506298
• Log P: 1.6519209
• 摩尔折射率: 99.2967 cm^3
• 极化性: 37.92058 Å^3
• 极化表面积: 101.3 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: 2
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5