7-fluoro-2-methyl-3-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

• ChemBase编号: 609638
• 分子式: C17H13FN4O
• 平均质量: 308.3097232
• 单一同位素质量: 308.10733928
• SMILES: [nH]1c(c(c2c1c(F)ccc2)Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: Cc1[nH]c2c(c1Cc1onc(n1)c1ccncc1)cccc2F
• InChI: InChI=1S/C17H13FN4O/c1-10-13(12-3-2-4-14(18)16(12)20-10)9-15-21-17(22-23-15)11-5-7-19-8-6-11/h2-8,20H,9H2,1H3
• InChIKey: WLFGBJRVAZYHEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-3-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole
• IUPAC传统名: 7-fluoro-2-methyl-3-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole
• 别名: 7-fluoro-2-methyl-3-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.3814125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3514426
• LogD (pH = 7.4): 3.3520164
• Log P: 3.3520238
• 摩尔折射率: 95.5435 cm^3
• 极化性: 32.79163 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.2
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3