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

• ChemBase编号: 659022
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1onc(c1)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1onc(c1)C)C
• InChI: InChI=1S/C17H26N2O2/c1-13(2)6-5-8-17(4)9-7-16(20)19(12-17)11-15-10-14(3)18-21-15/h6,10H,5,7-9,11-12H2,1-4H3
• InChIKey: OYFFEQANFCZJFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 5-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 5-methyl-1-[(3-methylisoxazol-5-yl)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): 2.6317086
• LogD (pH = 7.4): 2.6317132
• Log P: 2.6317132
• 摩尔折射率: 84.9515 cm^3
• 极化性: 32.246822 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: 3.37
• LOG S: -4.76
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5