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

• ChemBase编号: 443114
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(nc(c(o1)C)CN1CCC(CN2C(=O)CCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-16-6-3-4-7-19(16)22-23-20(17(2)27-22)15-24-12-9-18(10-13-24)14-25-11-5-8-21(25)26/h3-4,6-7,18H,5,8-15H2,1-2H3
• InChIKey: VWBWVZNZLAAEOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3564615
• LogD (pH = 7.4): 2.0833068
• Log P: 2.617063
• 摩尔折射率: 117.516 cm^3
• 极化性: 41.64583 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.41
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5