1-{3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,4-diazepan-5-one

• ChemBase编号: 789342
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)CCc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c23-15-10-12-22(13-11-19-15)18(24)9-8-17-21-20-16(25-17)7-6-14-4-2-1-3-5-14/h14H,1-13H2,(H,19,23)
• InChIKey: DMQXTRUBBKIHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,4-diazepan-5-one
• 别名: 1-{3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.421134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37296405
• LogD (pH = 7.4): 0.37296382
• Log P: 0.37296417
• 摩尔折射率: 94.2861 cm^3
• 极化性: 35.840015 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.19
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6