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

• ChemBase编号: 642774
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-20-25(19-29-14-6-8-21(17-29)18-30-15-7-13-26(30)31)28-27(32-20)22-9-5-12-24(16-22)33-23-10-3-2-4-11-23/h2-5,9-12,16,21H,6-8,13-15,17-19H2,1H3
• InChIKey: SBPTYAHTDGHEJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3501134
• LogD (pH = 7.4): 3.085133
• Log P: 3.6454854
• 摩尔折射率: 138.6168 cm^3
• 极化性: 50.21249 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -3.75
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7