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

• ChemBase编号: 406949
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)cc(n2nnnc2)ccc1O
• Canonical SMILES: CN(C(=O)c1cc(ccc1O)n1cnnn1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C16H18N6O2S/c1-10(2)15-18-11(8-25-15)7-21(3)16(24)13-6-12(4-5-14(13)23)22-9-17-19-20-22/h4-6,8-10,23H,7H2,1-3H3
• InChIKey: CXGQBWBPUYXFLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.627775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4855063
• LogD (pH = 7.4): 2.4616134
• Log P: 2.4864218
• 摩尔折射率: 96.7865 cm^3
• 极化性: 35.65263 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: 0.85
• LOG S: -1.96
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5