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

• ChemBase编号: 708713
• 分子式: C24H21N3O2
• 平均质量: 383.44244
• 单一同位素质量: 383.16337693
• SMILES: c12c(noc1CCN(C2)Cc1ccc(C(=O)N)cc1)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)c1ccc(cc1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H21N3O2/c25-24(28)18-10-8-16(9-11-18)14-27-13-12-22-21(15-27)23(26-29-22)20-7-3-5-17-4-1-2-6-19(17)20/h1-11H,12-15H2,(H2,25,28)
• InChIKey: ZBILFPMJKBHKHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.487315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2241185
• LogD (pH = 7.4): 2.9764957
• Log P: 3.608042
• 摩尔折射率: 114.2456 cm^3
• 极化性: 45.342747 Å^3
• 极化表面积: 72.36 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: 1
• Log P: 2.71
• LOG S: -4.31
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4