3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase编号: 641381
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCc1c(onc1C)C)N
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H21N3O4S/c1-11-15(12(2)23-19-11)7-8-16(20)18-10-9-13-3-5-14(6-4-13)24(17,21)22/h3-6H,7-10H2,1-2H3,(H,18,20)(H2,17,21,22)
• InChIKey: HODCVPNRTDZZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-(3,5-dimethylisoxazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.223799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78687704
• LogD (pH = 7.4): 0.78636074
• Log P: 0.7869382
• 摩尔折射率: 91.3942 cm^3
• 极化性: 35.183296 Å^3
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.19
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 7