2,6-dimethyl-4-({[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}methyl)phenyl acetate

• ChemBase编号: 620091
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(nnn[nH]1)C(NCc1cc(c(c(c1)C)OC(=O)C)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H19N5O2/c1-8-5-12(6-9(2)13(8)21-11(4)20)7-15-10(3)14-16-18-19-17-14/h5-6,10,15H,7H2,1-4H3,(H,16,17,18,19)
• InChIKey: VTYLINRFMPNHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}methyl)phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-({[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}methyl)phenyl acetate
• 别名: 2,6-dimethyl-4-({[1-(1H-tetrazol-5-yl)ethyl]amino}methyl)phenyl acetate

理论计算性质

JChem

• Acid pKa: 2.9494796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.03593241
• LogD (pH = 7.4): 0.06634135
• Log P: 0.0330655
• 摩尔折射率: 81.2149 cm^3
• 极化性: 30.014416 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -1.68
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6