3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 393803
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)CCc2nnc(o2)CCC2CCCCC2)CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)CCc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C19H31N3O3/c1-24-14-16-11-12-22(13-16)19(23)10-9-18-21-20-17(25-18)8-7-15-5-3-2-4-6-15/h15-16H,2-14H2,1H3
• InChIKey: JUBIATZISMCDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-(2-cyclohexylethyl)-5-{3-[3-(methoxymethyl)-1-pyrrolidinyl]-3-oxopropyl}-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4315344
• LogD (pH = 7.4): 1.4315345
• Log P: 1.4315345
• 摩尔折射率: 97.3459 cm^3
• 极化性: 37.134056 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.75
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7