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

• ChemBase编号: 684324
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c12c(CN(Cc3cc(c4nnn[nH]4)ccc3)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H15N7O/c1-23(10-13-6-3-7-14-15(13)20-24-19-14)9-11-4-2-5-12(8-11)16-17-21-22-18-16/h2-8H,9-10H2,1H3,(H,17,18,21,22)
• InChIKey: IHEJNHBGKRQRRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2406454
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23618887
• LogD (pH = 7.4): 0.28778213
• Log P: 0.25231194
• 摩尔折射率: 102.6523 cm^3
• 极化性: 34.942986 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.88
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 5