1-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase编号: 481148
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(cc(o1)CN1CC(N2C(=O)CCC2)CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C20H25N3O2/c1-15-6-8-16(9-7-15)19-12-18(25-21-19)14-22-10-2-4-17(13-22)23-11-3-5-20(23)24/h6-9,12,17H,2-5,10-11,13-14H2,1H3
• InChIKey: SFTASEBMLWGNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• 别名: 1-(1-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44032624
• LogD (pH = 7.4): 2.1628604
• Log P: 2.6837926
• 摩尔折射率: 98.1224 cm^3
• 极化性: 38.721355 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.08
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4