1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

• ChemBase编号: 820813
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(onc1CN1C(=O)CCC(C1)(CCC=C(C)C)C)c1occc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C19H25N3O3/c1-14(2)6-4-9-19(3)10-8-17(23)22(13-19)12-16-20-18(25-21-16)15-7-5-11-24-15/h5-7,11H,4,8-10,12-13H2,1-3H3
• InChIKey: ZVBQICNGRZPSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.649565
• LogD (pH = 7.4): 3.649565
• Log P: 3.649565
• 摩尔折射率: 106.6598 cm^3
• 极化性: 36.786633 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 4.07
• LOG S: -5.23
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6