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

• ChemBase编号: 523919
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1oncc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1ccno1)C
• InChI: InChI=1S/C16H24N2O2/c1-13(2)5-4-8-16(3)9-6-15(19)18(12-16)11-14-7-10-17-20-14/h5,7,10H,4,6,8-9,11-12H2,1-3H3
• InChIKey: BONKQVHAVGESGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-(1,2-oxazol-5-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-(1,2-oxazol-5-ylmethyl)piperidin-2-one
• 别名: 1-(isoxazol-5-ylmethyl)-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): 2.5003426
• LogD (pH = 7.4): 2.500343
• Log P: 2.500343
• 摩尔折射率: 80.36 cm^3
• 极化性: 30.485992 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: 2.91
• LOG S: -4.19
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5