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

• ChemBase编号: 838809
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12c(noc1CCN(C2)CC(n1ncnc1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(n1cncn1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H21N5O/c1-15(26-14-22-13-23-26)11-25-10-9-20-19(12-25)21(24-27-20)18-8-4-6-16-5-2-3-7-17(16)18/h2-8,13-15H,9-12H2,1H3
• InChIKey: SVRGOOOSSFQPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-2-yl}-1,2,4-triazole
• 别名: 3-(1-naphthyl)-5-[2-(1H-1,2,4-triazol-1-yl)propyl]-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): 0.44162267
• LogD (pH = 7.4): 2.2131906
• Log P: 2.992565
• 摩尔折射率: 117.1399 cm^3
• 极化性: 42.01618 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.86
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4