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

• ChemBase编号: 397627
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C19H20FN3O2/c1-11-9-17(25-22-11)16-7-4-8-23(16)18(24)10-14-12(2)21-19-13(14)5-3-6-15(19)20/h3,5-6,9,16,21H,4,7-8,10H2,1-2H3
• InChIKey: HPDGJWFVPRREMH-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-oxazol-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-oxazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-{2-[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.298379
• LogD (pH = 7.4): 2.2983832
• Log P: 2.2983832
• 摩尔折射率: 93.1686 cm^3
• 极化性: 35.820282 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.58
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3