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

• ChemBase编号: 609627
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: n1c(noc1C(C)C)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1noc(n1)C(C)C)C
• InChI: InChI=1S/C14H26N4O2/c1-11(2)12-15-13(16-20-12)18-8-5-6-14(19,7-9-18)10-17(3)4/h11,19H,5-10H2,1-4H3
• InChIKey: JTELDSFXBJLINZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7911745
• LogD (pH = 7.4): -0.47288343
• Log P: 1.5825238
• 摩尔折射率: 80.9684 cm^3
• 极化性: 30.02966 Å^3
• 极化表面积: 65.63 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: 1
• Log P: -0.02
• LOG S: -0.23
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4