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

• ChemBase编号: 545902
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: n1(c(nnn1)CNC(=O)Cc1nc(sc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C14H14N6OS/c1-10-16-11(9-22-10)7-14(21)15-8-13-17-18-19-20(13)12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3,(H,15,21)
• InChIKey: UAXBKSIKZKAPDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6806965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0291414
• LogD (pH = 7.4): 1.0304801
• Log P: 1.0304993
• 摩尔折射率: 84.2361 cm^3
• 极化性: 31.554996 Å^3
• 极化表面积: 85.59 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: 0.84
• LOG S: -2.21
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5