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

• ChemBase编号: 627374
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H31N3O2/c1-20-25(19-29-15-5-7-21(17-29)18-30-16-6-10-26(30)31)28-27(32-20)24-13-11-23(12-14-24)22-8-3-2-4-9-22/h2-4,8-9,11-14,21H,5-7,10,15-19H2,1H3
• InChIKey: NGRIOSMRYHKEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[2-(4-biphenylyl)-5-methyl-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): 1.4782302
• LogD (pH = 7.4): 3.2173545
• Log P: 3.7924237
• 摩尔折射率: 137.5122 cm^3
• 极化性: 50.878185 Å^3
• 极化表面积: 49.58 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: 4.44
• LOG S: -4.19
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6