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

• ChemBase编号: 730767
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C19H23FN4O2/c1-11(2)19-22-16(23-26-19)8-9-24(4)17(25)10-14-12(3)21-18-13(14)6-5-7-15(18)20/h5-7,11,21H,8-10H2,1-4H3
• InChIKey: IZZNFQGAXKBSQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.584075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3223035
• LogD (pH = 7.4): 3.3223035
• Log P: 3.3223038
• 摩尔折射率: 98.5147 cm^3
• 极化性: 37.526093 Å^3
• 极化表面积: 75.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.63
• 极化表面积: 75.02 Å^2