3-{[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]sulfamoyl}-N-ethyl-N-methylbenzamide

• ChemBase编号: 818804
• 分子式: C14H19N5O3S2
• 平均质量: 369.46236
• 单一同位素质量: 369.09293149
• SMILES: S(=O)(=O)(NC(c1sc(nn1)N)C)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NC(c1nnc(s1)N)C)C
• InChI: InChI=1S/C14H19N5O3S2/c1-4-19(3)13(20)10-6-5-7-11(8-10)24(21,22)18-9(2)12-16-17-14(15)23-12/h5-9,18H,4H2,1-3H3,(H2,15,17)
• InChIKey: PUZWEOURJVCWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]sulfamoyl}-N-ethyl-N-methylbenzamide
• IUPAC传统名: 3-{[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]sulfamoyl}-N-ethyl-N-methylbenzamide
• 别名: 3-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}sulfonyl)-N-ethyl-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.850076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4545075
• LogD (pH = 7.4): 0.45316467
• Log P: 0.454527
• 摩尔折射率: 94.6714 cm^3
• 极化性: 35.4188 Å^3
• 极化表面积: 118.28 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: 0.23
• LOG S: -3.4
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 5