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

• ChemBase编号: 529053
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(n(C(c2nc(no2)c2ncccc2)C)ccn1)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1C(c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C22H21N5O2/c1-14(22-25-20(26-29-22)18-8-3-4-9-23-18)27-11-10-24-21(27)17-12-15-6-5-7-16(15)13-19(17)28-2/h3-4,8-14H,5-7H2,1-2H3
• InChIKey: BYTASUUXVUVXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{1-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{1-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.41
• LOG S: -4.94
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

JChem

• LogD (pH = 5.5): 4.1834145
• LogD (pH = 7.4): 4.59344
• Log P: 4.6033826
• 摩尔折射率: 130.2873 cm^3
• 极化性: 42.26247 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0