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

• ChemBase编号: 679016
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H29N3O2/c1-18-23(17-27-13-10-19(11-14-27)16-28-12-4-7-24(28)29)26-25(30-18)22-9-8-20-5-2-3-6-21(20)15-22/h2-3,5-6,8-9,15,19H,4,7,10-14,16-17H2,1H3
• InChIKey: OYIXROXWXRXKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-4-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): 0.8507593
• LogD (pH = 7.4): 2.5730083
• Log P: 3.0931184
• 摩尔折射率: 128.925 cm^3
• 极化性: 47.423298 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: 3.24
• LOG S: -3.65
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5