methyl[2-methyl-2-(morpholin-4-yl)propyl]{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 682385
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1n[nH]c(n1)c1cc(CN(CC(N2CCOCC2)(C)C)C)ccc1
• Canonical SMILES: CN(CC(N1CCOCC1)(C)C)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H26N6O/c1-17(2,23-7-9-24-10-8-23)13-22(3)12-14-5-4-6-15(11-14)16-18-20-21-19-16/h4-6,11H,7-10,12-13H2,1-3H3,(H,18,19,20,21)
• InChIKey: CDLMCEJBCDLTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-methyl-2-(morpholin-4-yl)propyl]{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[2-methyl-2-(morpholin-4-yl)propyl]{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N,2-dimethyl-2-morpholin-4-yl-N-[3-(1H-tetrazol-5-yl)benzyl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 3.97752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37294173
• LogD (pH = 7.4): -0.31577405
• Log P: -0.31995907
• 摩尔折射率: 108.1135 cm^3
• 极化性: 37.090706 Å^3
• 极化表面积: 70.17 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: 1
• Log P: 1.59
• LOG S: -1.96
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 6