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

• ChemBase编号: 605170
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1(c2c(CNCC3(O)CNCCOC3)cccn2)ncnc1
• Canonical SMILES: OC1(CNCc2cccnc2n2cncn2)CNCCOC1
• InChI: InChI=1S/C14H20N6O2/c21-14(7-15-4-5-22-9-14)8-16-6-12-2-1-3-18-13(12)20-11-17-10-19-20/h1-3,10-11,15-16,21H,4-9H2
• InChIKey: XUFZSQKAJRSXEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3014145
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.9040527
• LogD (pH = 7.4): -3.2313645
• Log P: -0.9817915
• 摩尔折射率: 82.6494 cm^3
• 极化性: 31.509071 Å^3
• 极化表面积: 97.12 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: 3
• Log P: -1.98
• LOG S: 0.52
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5