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

• ChemBase编号: 700423
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1(cc(c2c1cccc2)C(=O)CCC)Cc1nc(no1)C1COCC1
• Canonical SMILES: CCCC(=O)c1cn(c2c1cccc2)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C19H21N3O3/c1-2-5-17(23)15-10-22(16-7-4-3-6-14(15)16)11-18-20-19(21-25-18)13-8-9-24-12-13/h3-4,6-7,10,13H,2,5,8-9,11-12H2,1H3
• InChIKey: QICBBAIYRYXHAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.95418
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.123222
• LogD (pH = 7.4): 3.1232224
• Log P: 3.1232224
• 摩尔折射率: 94.8477 cm^3
• 极化性: 36.667225 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.28
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6