N-methyl-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 765952
• 分子式: C13H14N6OS3
• 平均质量: 366.48486
• 单一同位素质量: 366.0391221
• SMILES: c1(n(nnn1)C)SCC(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CSc1nnnn1C
• InChI: InChI=1S/C13H14N6OS3/c1-18(11(20)8-23-13-15-16-17-19(13)2)6-9-7-22-12(14-9)10-4-3-5-21-10/h3-5,7H,6,8H2,1-2H3
• InChIKey: XXCUMZJSDHQTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-[(1-methyl-1H-tetrazol-5-yl)thio]-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 18.709436
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7388678
• LogD (pH = 7.4): 1.7388935
• Log P: 1.7388939
• 摩尔折射率: 114.9049 cm^3
• 极化性: 35.229313 Å^3
• 极化表面积: 76.8 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: 1.92
• LOG S: -3.51
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6