4-(hydroxymethyl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)azepan-4-ol

• ChemBase编号: 586276
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: c1(oc(nn1)CCC)N1CCC(O)(CO)CCC1
• Canonical SMILES: CCCc1nnc(o1)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C12H21N3O3/c1-2-4-10-13-14-11(18-10)15-7-3-5-12(17,9-16)6-8-15/h16-17H,2-9H2,1H3
• InChIKey: CJJMJEUPRDIPDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0842372
• LogD (pH = 7.4): 0.08423745
• Log P: 0.08423761
• 摩尔折射率: 69.1049 cm^3
• 极化性: 25.502838 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -0.58
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4