1-phenyl-4-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butan-1-one

• ChemBase编号: 455259
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(onc1C(C)C)C1N(CCCC(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1)CCCN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)18-20-19(24-21-18)16-10-6-12-22(16)13-7-11-17(23)15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3
• InChIKey: HNDYHNJBBDOPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butan-1-one
• IUPAC传统名: 4-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-phenylbutan-1-one
• 别名: 4-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 16.336792
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4174888
• LogD (pH = 7.4): 3.6577783
• Log P: 3.7601352
• 摩尔折射率: 95.012 cm^3
• 极化性: 36.05526 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.56
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7