4-[(dimethylamino)methyl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)azepan-4-ol

• ChemBase编号: 533004
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: c1(oc(nn1)CCC)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CCCc1nnc(o1)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C14H26N4O2/c1-4-6-12-15-16-13(20-12)18-9-5-7-14(19,8-10-18)11-17(2)3/h19H,4-11H2,1-3H3
• InChIKey: WVOPILKFDGCXKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 14.369531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5807133
• LogD (pH = 7.4): -1.262423
• Log P: 0.7929841
• 摩尔折射率: 80.8317 cm^3
• 极化性: 30.035213 Å^3
• 极化表面积: 65.63 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -0.39
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5