1-{4-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase编号: 559835
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c12c(noc1CCN(C2)C(=O)CCCN1C(=O)CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)CCCN1CCCC1=O
• InChI: InChI=1S/C24H25N3O3/c28-22-10-4-13-26(22)14-5-11-23(29)27-15-12-21-20(16-27)24(25-30-21)19-9-3-7-17-6-1-2-8-18(17)19/h1-3,6-9H,4-5,10-16H2
• InChIKey: LYVUNAITRSPWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-oxobutyl}pyrrolidin-2-one
• 别名: 1-{4-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-4-oxobutyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1308923
• LogD (pH = 7.4): 2.1308928
• Log P: 2.1308928
• 摩尔折射率: 114.8757 cm^3
• 极化性: 45.99406 Å^3
• 极化表面积: 66.65 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: 2.07
• LOG S: -3.19
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5