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

• ChemBase编号: 345578
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1c(noc1C1CCCC1)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H25N3O3/c19-11-15(20)6-3-8-18(9-7-15)10-13-16-14(21-17-13)12-4-1-2-5-12/h12,19-20H,1-11H2
• InChIKey: DAQGQCNSUNORNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16686468
• LogD (pH = 7.4): 0.86695296
• Log P: 0.88978463
• 摩尔折射率: 80.3202 cm^3
• 极化性: 30.647459 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: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -0.65
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4