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

• ChemBase编号: 838765
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: CN(C(=O)c1ccc(cc1O)n1cnnn1)CCc1scnc1C
• InChI: InChI=1S/C15H16N6O2S/c1-10-14(24-9-16-10)5-6-20(2)15(23)12-4-3-11(7-13(12)22)21-8-17-18-19-21/h3-4,7-9,22H,5-6H2,1-2H3
• InChIKey: SRFPZPOHKQLEBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.003041
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5891544
• LogD (pH = 7.4): 1.4949148
• Log P: 1.5908339
• 摩尔折射率: 92.9076 cm^3
• 极化性: 33.82517 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.6
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5