3-cyclopropanecarbonyl-1-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

• ChemBase编号: 777424
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(cn(c2c1cccc2)Cc1nc(no1)C1COCC1)C(=O)C1CC1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)Cc1onc(n1)C1COCC1)C1CC1
• InChI: InChI=1S/C19H19N3O3/c23-18(12-5-6-12)15-9-22(16-4-2-1-3-14(15)16)10-17-20-19(21-25-17)13-7-8-24-11-13/h1-4,9,12-13H,5-8,10-11H2
• InChIKey: YRKPSUFQXCJPDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.47835
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.76921
• LogD (pH = 7.4): 2.7692103
• Log P: 2.7692103
• 摩尔折射率: 93.019 cm^3
• 极化性: 35.94149 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: 1.18
• LOG S: -2.67
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5