6-[({[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 539699
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1(c(nnc1)CNCC1(O)CNCCOC1)CCc1ccccc1
• Canonical SMILES: OC1(CNCc2nncn2CCc2ccccc2)CNCCOC1
• InChI: InChI=1S/C17H25N5O2/c23-17(11-18-7-9-24-13-17)12-19-10-16-21-20-14-22(16)8-6-15-4-2-1-3-5-15/h1-5,14,18-19,23H,6-13H2
• InChIKey: RYZFSSCSRQFZEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-[({[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.3008175
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.1023808
• LogD (pH = 7.4): -2.335878
• Log P: -0.5268203
• 摩尔折射率: 93.7193 cm^3
• 极化性: 35.912254 Å^3
• 极化表面积: 84.23 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: 3
• Log P: 0.07
• LOG S: 0.09
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7