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

• ChemBase编号: 511578
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: c1(CN2C(=O)CCC(C2)(CCC=C(C)C)C)c(onc1C)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H28N2O2/c1-13(2)7-6-9-18(5)10-8-17(21)20(12-18)11-16-14(3)19-22-15(16)4/h7H,6,8-12H2,1-5H3
• InChIKey: GNJSDEYDUKEEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-[(3,5-dimethylisoxazol-4-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): 2.9112308
• LogD (pH = 7.4): 2.9112728
• Log P: 2.9112735
• 摩尔折射率: 90.2237 cm^3
• 极化性: 34.00962 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.33
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5