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

• ChemBase编号: 845120
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(noc1CN(CC1(O)CNCCOC1)C)c1ccccc1
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H22N4O3/c1-20(11-16(21)10-17-7-8-22-12-16)9-14-18-15(19-23-14)13-5-3-2-4-6-13/h2-6,17,21H,7-12H2,1H3
• InChIKey: ZQEPRTDKPREPKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.292349
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9506094
• LogD (pH = 7.4): -1.091303
• Log P: 0.7215849
• 摩尔折射率: 97.6059 cm^3
• 极化性: 34.088123 Å^3
• 极化表面积: 83.65 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: 2
• Log P: 1.26
• LOG S: 0.43
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 5