2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 748196
• 分子式: C18H15FN4O3
• 平均质量: 354.3351032
• 单一同位素质量: 354.11281858
• SMILES: n1c(onc1CNC(=O)Cc1c([nH]c2c1cccc2F)C)c1occc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H15FN4O3/c1-10-12(11-4-2-5-13(19)17(11)21-10)8-16(24)20-9-15-22-18(26-23-15)14-6-3-7-25-14/h2-7,21H,8-9H2,1H3,(H,20,24)
• InChIKey: OHAOKTMJNHEOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.208534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6092405
• LogD (pH = 7.4): 2.6092346
• Log P: 2.6092405
• 摩尔折射率: 102.769 cm^3
• 极化性: 35.58259 Å^3
• 极化表面积: 96.95 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: 2
• Log P: 2.3
• LOG S: -3.75
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 5