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

• ChemBase编号: 511720
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C19H22FN5O2/c1-12-15(14-4-3-5-16(20)19(14)21-12)10-18(26)25-8-6-24(7-9-25)11-17-22-13(2)27-23-17/h3-5,21H,6-11H2,1-2H3
• InChIKey: MPXVKYQSGJRDAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7462937
• LogD (pH = 7.4): 1.7728839
• Log P: 1.7732337
• 摩尔折射率: 100.664 cm^3
• 极化性: 38.334404 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.44
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4