5-ethyl-2-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 377234
• 分子式: C24H23N3O
• 平均质量: 369.45892
• 单一同位素质量: 369.18411237
• SMILES: c12c(noc1CCN(C2)Cc1ncc(cc1)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1ccc(nc1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H23N3O/c1-2-17-10-11-19(25-14-17)15-27-13-12-23-22(16-27)24(26-28-23)21-9-5-7-18-6-3-4-8-20(18)21/h3-11,14H,2,12-13,15-16H2,1H3
• InChIKey: YEGCUOGIMSTFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 5-ethyl-2-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 5-[(5-ethylpyridin-2-yl)methyl]-3-(1-naphthyl)-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): 3.1840034
• LogD (pH = 7.4): 4.46409
• Log P: 4.579191
• 摩尔折射率: 112.1303 cm^3
• 极化性: 45.278004 Å^3
• 极化表面积: 42.16 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: 3.69
• LOG S: -2.74
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4