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

• ChemBase编号: 386433
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1n[nH]c(n1)c1cc(CNCc2cc(c(c(c2)C)OC(=O)C)C)ccc1
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H21N5O2/c1-12-7-16(8-13(2)18(12)26-14(3)25)11-20-10-15-5-4-6-17(9-15)19-21-23-24-22-19/h4-9,20H,10-11H2,1-3H3,(H,21,22,23,24)
• InChIKey: MATTWJJQNHFRLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2582297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3940567
• LogD (pH = 7.4): 1.4208252
• Log P: 1.41815
• 摩尔折射率: 112.4956 cm^3
• 极化性: 38.414978 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.35
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7