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

• ChemBase编号: 666218
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C17H26N6O2/c1-13(2)21(3)11-16-18-19-20-23(16)12-17(25)22(4)10-15(24)14-8-6-5-7-9-14/h5-9,13,15,24H,10-12H2,1-4H3
• InChIKey: KRMJGHRKIMKCHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.701803
• LogD (pH = 7.4): 0.29983425
• Log P: 0.3531889
• 摩尔折射率: 108.847 cm^3
• 极化性: 36.76724 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.38
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7