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

• ChemBase编号: 422446
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: n1c(onc1CNCC1(O)CNCCOC1)c1cc2c(OCO2)cc1
• Canonical SMILES: OC1(CNCc2noc(n2)c2ccc3c(c2)OCO3)CNCCOC1
• InChI: InChI=1S/C16H20N4O5/c21-16(7-17-3-4-22-9-16)8-18-6-14-19-15(25-20-14)11-1-2-12-13(5-11)24-10-23-12/h1-2,5,17-18,21H,3-4,6-10H2
• InChIKey: ABQUNTAMTCAEFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3008
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.4772384
• LogD (pH = 7.4): -1.803538
• Log P: 7.2783267E-4
• 摩尔折射率: 97.9523 cm^3
• 极化性: 34.775787 Å^3
• 极化表面积: 110.9 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: 9
• 质子供体: 3
• Log P: -0.14
• LOG S: 0.34
• 极化表面积: 110.9 Å^2
• 可自由旋转的化学键: 5