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

• ChemBase编号: 579084
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2n(ccn2)CCc2nc(on2)CC)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1CCc1noc(n1)CC
• InChI: InChI=1S/C19H22N4O2/c1-3-18-21-17(22-25-18)7-9-23-10-8-20-19(23)15-11-13-5-4-6-14(13)12-16(15)24-2/h8,10-12H,3-7,9H2,1-2H3
• InChIKey: XIHMJZDPIJBKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-{2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-ethyl-3-{2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• 别名: 5-ethyl-3-{2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}-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): 3.4553301
• LogD (pH = 7.4): 3.9099357
• Log P: 3.9219513
• 摩尔折射率: 106.8619 cm^3
• 极化性: 36.39809 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.01
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6