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

• ChemBase编号: 855283
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(cc(no1)CN1C(=O)CCC(C1)(CCC=C(C)C)C)c1occc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1noc(c1)c1ccco1)C
• InChI: InChI=1S/C20H26N2O3/c1-15(2)6-4-9-20(3)10-8-19(23)22(14-20)13-16-12-18(25-21-16)17-7-5-11-24-17/h5-7,11-12H,4,8-10,13-14H2,1-3H3
• InChIKey: MIDRVOBLLIWJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(furan-2-yl)-1,2-oxazol-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-oxazol-3-yl]methyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-{[5-(2-furyl)isoxazol-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2892866
• LogD (pH = 7.4): 3.2892869
• Log P: 3.2892869
• 摩尔折射率: 97.3649 cm^3
• 极化性: 38.320076 Å^3
• 极化表面积: 59.48 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: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.64
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 6