3-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)sulfamoyl}-N-methyl-N-propylbenzamide

• ChemBase编号: 623120
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N(Cc1c(onc1C)C)C)c1cc(C(=O)N(CCC)C)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)S(=O)(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C18H25N3O4S/c1-6-10-20(4)18(22)15-8-7-9-16(11-15)26(23,24)21(5)12-17-13(2)19-25-14(17)3/h7-9,11H,6,10,12H2,1-5H3
• InChIKey: MLEBDFTTXGJIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)sulfamoyl}-N-methyl-N-propylbenzamide
• IUPAC传统名: 3-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)sulfamoyl}-N-methyl-N-propylbenzamide
• 别名: 3-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]sulfonyl}-N-methyl-N-propylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6238594
• LogD (pH = 7.4): 1.623901
• Log P: 1.6239015
• 摩尔折射率: 101.9495 cm^3
• 极化性: 38.635468 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.41
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6