6-[({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 717893
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c(n[nH]c1CCNCC1(O)CNCCOC1)c1cnccc1
• Canonical SMILES: OC1(CNCCc2[nH]nc(n2)c2cccnc2)CNCCOC1
• InChI: InChI=1S/C15H22N6O2/c22-15(10-18-6-7-23-11-15)9-17-5-3-13-19-14(21-20-13)12-2-1-4-16-8-12/h1-2,4,8,17-18,22H,3,5-7,9-11H2,(H,19,20,21)
• InChIKey: LSLQWPIWOJTNGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-({[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.830341
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -6.0618362
• LogD (pH = 7.4): -3.3076956
• Log P: -1.5923331
• 摩尔折射率: 97.0991 cm^3
• 极化性: 33.932854 Å^3
• 极化表面积: 107.98 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: 7
• 质子供体: 4
• Log P: -0.87
• LOG S: 0.31
• 极化表面积: 107.98 Å^2
• 可自由旋转的化学键: 6