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

• ChemBase编号: 415296
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c12c(noc1CCN(C2)C(=O)CCN1OCCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)CCN1CCCCO1
• InChI: InChI=1S/C23H25N3O3/c27-22(11-14-26-12-3-4-15-28-26)25-13-10-21-20(16-25)23(24-29-21)19-9-5-7-17-6-1-2-8-18(17)19/h1-2,5-9H,3-4,10-16H2
• InChIKey: JRFCRDZKYSRICV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4067132
• LogD (pH = 7.4): 2.4071906
• Log P: 2.4071968
• 摩尔折射率: 111.4474 cm^3
• 极化性: 45.17267 Å^3
• 极化表面积: 58.81 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: 3.12
• LOG S: -2.85
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4