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

• ChemBase编号: 648537
• 分子式: C23H21N3O
• 平均质量: 355.43234
• 单一同位素质量: 355.16846231
• SMILES: c12c(noc1CCN(C2)Cc1ncccc1C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1cccnc1CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H21N3O/c1-16-6-5-12-24-21(16)15-26-13-11-22-20(14-26)23(25-27-22)19-10-4-8-17-7-2-3-9-18(17)19/h2-10,12H,11,13-15H2,1H3
• InChIKey: DTCGOYYOUGEXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 3-methyl-2-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 5-[(3-methylpyridin-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): 2.4862466
• LogD (pH = 7.4): 3.942195
• Log P: 4.1346226
• 摩尔折射率: 107.5293 cm^3
• 极化性: 43.432045 Å^3
• 极化表面积: 42.16 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: 3.16
• LOG S: -2.18
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3