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

• ChemBase编号: 784473
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1c(cc(n2nnnc2)cc1)O)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1ccc(cc1O)n1cnnn1)C)C)C
• InChI: InChI=1S/C16H18N6O2S/c1-9(15-10(2)25-11(3)18-15)21(4)16(24)13-6-5-12(7-14(13)23)22-8-17-19-20-22/h5-9,23H,1-4H3
• InChIKey: MEEZWEVQVFOFPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.995681
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4528668
• LogD (pH = 7.4): 2.3601015
• Log P: 2.4575248
• 摩尔折射率: 97.1353 cm^3
• 极化性: 35.578358 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.9
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4