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

• ChemBase编号: 686192
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c12c(noc1CCN(C2)Cc1n(ccn1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-27-15-13-25-22(27)17-28-14-12-21-20(16-28)24(26-29-21)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,13,15,23H,12,14,16-17H2,1H3
• InChIKey: KEBNUKXBCPCLBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1H-imidazole
• IUPAC传统名: 2-{[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-methylimidazole
• 别名: 3-(diphenylmethyl)-5-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 2.861985
• LogD (pH = 7.4): 3.528666
• Log P: 3.555722
• 摩尔折射率: 115.1142 cm^3
• 极化性: 43.51096 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5