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

• ChemBase编号: 348543
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H31N3O2/c1-19-24(27-26(31-19)23-9-8-21-5-2-3-6-22(21)17-23)18-28-14-10-20(11-15-28)12-16-29-13-4-7-25(29)30/h2-3,5-6,8-9,17,20H,4,7,10-16,18H2,1H3
• InChIKey: LTYBIBVUZRZAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-4-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): 0.90918124
• LogD (pH = 7.4): 2.680654
• Log P: 3.4597332
• 摩尔折射率: 133.603 cm^3
• 极化性: 49.26924 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: 3.77
• LOG S: -4.29
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6