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

• ChemBase编号: 331360
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c12c(noc1CCN(C2)Cc1[nH]c(nc1C)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H24N4O/c1-3-22-24-15(2)20(25-22)14-27-12-11-21-19(13-27)23(26-28-21)18-10-6-8-16-7-4-5-9-17(16)18/h4-10H,3,11-14H2,1-2H3,(H,24,25)
• InChIKey: DOCFNMMGRJOXBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1148788
• LogD (pH = 7.4): 3.1290514
• Log P: 3.5139036
• 摩尔折射率: 111.6586 cm^3
• 极化性: 44.707275 Å^3
• 极化表面积: 57.95 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: 2.6
• LOG S: -3.13
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4