3-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-5-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 607055
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2cc3c(cc2OC)CCC3)n(Cc2nc(on2)C(C)C)ccn1
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1Cc1noc(n1)C(C)C
• InChI: InChI=1S/C19H22N4O2/c1-12(2)19-21-17(22-25-19)11-23-8-7-20-18(23)15-9-13-5-4-6-14(13)10-16(15)24-3/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: VEQRVTZABGUTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-isopropyl-3-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-isopropyl-3-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-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): 3.8325589
• LogD (pH = 7.4): 4.257244
• Log P: 4.2678328
• 摩尔折射率: 106.737 cm^3
• 极化性: 36.47545 Å^3
• 极化表面积: 65.97 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: 2.92
• LOG S: -4.16
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5