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

• ChemBase编号: 571736
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H33N3O2/c1-21-26(20-31-17-6-5-10-25(31)16-19-30-18-7-11-27(30)32)29-28(33-21)24-14-12-23(13-15-24)22-8-3-2-4-9-22/h2-4,8-9,12-15,25H,5-7,10-11,16-20H2,1H3
• InChIKey: CVGDQWPNYQCZGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7328393
• LogD (pH = 7.4): 3.5021074
• Log P: 4.2521977
• 摩尔折射率: 142.0386 cm^3
• 极化性: 52.724426 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.43
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7