N,N-dimethyl-3-{[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 785106
• 分子式: C14H18N4O3S2
• 平均质量: 354.44772
• 单一同位素质量: 354.08203246
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNS(=O)(=O)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C14H18N4O3S2/c1-10-16-17-13(22-10)7-8-15-23(20,21)12-6-4-5-11(9-12)14(19)18(2)3/h4-6,9,15H,7-8H2,1-3H3
• InChIKey: GUFGWTNMDQCFSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.880997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.033689134
• LogD (pH = 7.4): 0.03243933
• Log P: 0.033708196
• 摩尔折射率: 90.3953 cm^3
• 极化性: 34.18456 Å^3
• 极化表面积: 92.26 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: 1
• Log P: -0.29
• LOG S: -2.85
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5