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

• ChemBase编号: 782381
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1cc(no1)c1ncccc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C21H27N3O2/c1-16(2)7-6-10-21(3)11-9-20(25)24(15-21)14-17-13-19(23-26-17)18-8-4-5-12-22-18/h4-5,7-8,12-13H,6,9-11,14-15H2,1-3H3
• InChIKey: CQHUERVTZNWLGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.701588
• LogD (pH = 7.4): 3.7015965
• Log P: 3.7015965
• 摩尔折射率: 102.5953 cm^3
• 极化性: 40.559486 Å^3
• 极化表面积: 59.23 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: 3.16
• LOG S: -5.24
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6