N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 706478
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: C(=O)(N(C(c1nc(cs1)C)C)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1ccccc1c1nnn[nH]1)C)C
• InChI: InChI=1S/C15H16N6OS/c1-9-8-23-14(16-9)10(2)21(3)15(22)12-7-5-4-6-11(12)13-17-19-20-18-13/h4-8,10H,1-3H3,(H,17,18,19,20)
• InChIKey: XRDOWNUXCWCEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.133658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51882136
• LogD (pH = 7.4): 0.10588984
• Log P: 1.7083651
• 摩尔折射率: 100.5254 cm^3
• 极化性: 33.189396 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.57
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4