2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 393718
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(nc(no1)C)C1N(C(=O)Cc2c([nH]c3c2cccc3F)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C18H19FN4O2/c1-10-13(12-5-3-6-14(19)17(12)20-10)9-16(24)23-8-4-7-15(23)18-21-11(2)22-25-18/h3,5-6,15,20H,4,7-9H2,1-2H3
• InChIKey: BGVPINJKIDTDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.495677
• LogD (pH = 7.4): 2.495677
• Log P: 2.495677
• 摩尔折射率: 91.9002 cm^3
• 极化性: 34.96954 Å^3
• 极化表面积: 75.02 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: 3.09
• LOG S: -4.33
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3