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

• ChemBase编号: 857845
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: n1c(scc1CN(C(=O)c1c(c2nnn[nH]2)cccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1[nH]nnn1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N6OS/c1-25(11-14-12-27-18(20-14)13-7-3-2-4-8-13)19(26)16-10-6-5-9-15(16)17-21-23-24-22-17/h2-10,12H,11H2,1H3,(H,21,22,23,24)
• InChIKey: INYSCXKJFHGMSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1336946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8518356
• LogD (pH = 7.4): 1.4388336
• Log P: 3.0413063
• 摩尔折射率: 126.6924 cm^3
• 极化性: 39.82689 Å^3
• 极化表面积: 87.66 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: 2.1
• LOG S: -3.74
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5