3-(ethylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 669767
• 分子式: C17H25N5O4S
• 平均质量: 395.4765
• 单一同位素质量: 395.16272531
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nonc2C)C)cc(c1)NCC)NC(C)C
• Canonical SMILES: CCNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C17H25N5O4S/c1-6-18-14-7-13(8-15(9-14)27(24,25)21-11(2)3)17(23)22(5)10-16-12(4)19-26-20-16/h7-9,11,18,21H,6,10H2,1-5H3
• InChIKey: WYVTVDJSXLUGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 3-(ethylamino)-5-(isopropylsulfamoyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide
• 别名: 3-(ethylamino)-5-[(isopropylamino)sulfonyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.36
• 极化表面积: 117.43 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.939658
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22918096
• LogD (pH = 7.4): 0.2289547
• Log P: 0.2300746
• 摩尔折射率: 105.1467 cm^3
• 极化性: 39.041367 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 7