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

• ChemBase编号: 492458
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(cn(c2c1cccc2CC)Cc1nc(no1)C1COCC1)C(=O)C
• Canonical SMILES: CCc1cccc2c1n(Cc1onc(n1)C1COCC1)cc2C(=O)C
• InChI: InChI=1S/C19H21N3O3/c1-3-13-5-4-6-15-16(12(2)23)9-22(18(13)15)10-17-20-19(21-25-17)14-7-8-24-11-14/h4-6,9,14H,3,7-8,10-11H2,1-2H3
• InChIKey: MZGAVCMTFFSIKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.821777
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.974059
• LogD (pH = 7.4): 2.9740593
• Log P: 2.9740593
• 摩尔折射率: 95.262 cm^3
• 极化性: 36.589973 Å^3
• 极化表面积: 70.15 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: 0
• Log P: 1.8
• LOG S: -3.21
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5