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

• ChemBase编号: 600632
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(noc1CCN(C2)CCC(=O)N1CCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCCC1)CCN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H25N3O2/c27-22(26-12-3-4-13-26)11-15-25-14-10-21-20(16-25)23(24-28-21)19-9-5-7-17-6-1-2-8-18(17)19/h1-2,5-9H,3-4,10-16H2
• InChIKey: LQNSSORNIJQCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-(1-naphthyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08272973
• LogD (pH = 7.4): 1.6682042
• Log P: 2.7941315
• 摩尔折射率: 110.4952 cm^3
• 极化性: 44.43193 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.57
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4