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

• ChemBase编号: 785235
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c12c(noc1CCN(C2)c1ncc(C(=O)N)cc1)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H18N4O2/c23-22(27)15-8-9-20(24-12-15)26-11-10-19-18(13-26)21(25-28-19)17-7-3-5-14-4-1-2-6-16(14)17/h1-9,12H,10-11,13H2,(H2,23,27)
• InChIKey: ONUQRFSMUQCIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carboxamide
• 别名: 6-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.1473055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0691004
• LogD (pH = 7.4): 3.150326
• Log P: 3.1514742
• 摩尔折射率: 108.2881 cm^3
• 极化性: 42.172646 Å^3
• 极化表面积: 85.25 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: 1
• Log P: 3.58
• LOG S: -5.55
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3