3-(naphthalen-1-yl)-5-(oxolan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 486430
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12c(noc1CCN(C2)CC1OCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: C1COC(C1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H22N2O2/c1-2-8-17-15(5-1)6-3-9-18(17)21-19-14-23(11-10-20(19)25-22-21)13-16-7-4-12-24-16/h1-3,5-6,8-9,16H,4,7,10-14H2
• InChIKey: XFJYUFQWZOMSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(naphthalen-1-yl)-5-(oxolan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(naphthalen-1-yl)-5-(oxolan-2-ylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(1-naphthyl)-5-(tetrahydrofuran-2-ylmethyl)-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): 0.7882826
• LogD (pH = 7.4): 2.5621824
• Log P: 3.4515176
• 摩尔折射率: 98.8093 cm^3
• 极化性: 40.25405 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.04
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3