methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 714179
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(noc2c1CCCC2)CN(Cc1ccc(c2nn[nH]n2)cc1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C17H20N6O/c1-23(11-15-14-4-2-3-5-16(14)24-20-15)10-12-6-8-13(9-7-12)17-18-21-22-19-17/h6-9H,2-5,10-11H2,1H3,(H,18,19,21,22)
• InChIKey: WENNWASQJXIWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)-N-[4-(2H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.97
• 极化表面积: 83.73 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 7.479159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1933126
• LogD (pH = 7.4): 3.0330853
• Log P: 3.0887892
• 摩尔折射率: 105.009 cm^3
• 极化性: 34.762695 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5