5-(methoxymethyl)-3-{[5-(pentan-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 723017
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(c(nc1)c1ccccc1)C(CCC)C)Cc1nc(on1)COC
• Canonical SMILES: CCCC(c1n(cnc1c1ccccc1)Cc1noc(n1)COC)C
• InChI: InChI=1S/C19H24N4O2/c1-4-8-14(2)19-18(15-9-6-5-7-10-15)20-13-23(19)11-16-21-17(12-24-3)25-22-16/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3
• InChIKey: ROTLFMRURLFATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-3-{[5-(pentan-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-(methoxymethyl)-3-{[5-(pentan-2-yl)-4-phenylimidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-(methoxymethyl)-3-{[5-(1-methylbutyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3471205
• LogD (pH = 7.4): 3.914873
• Log P: 3.9332714
• 摩尔折射率: 97.6545 cm^3
• 极化性: 38.052475 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.19
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 8