9H-fluoren-9-ylmethyl 3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1H-indole-1-carboxylate

• ChemBase编号: 300109
• 分子式: C28H21N3O3
• 平均质量: 447.48464
• 单一同位素质量: 447.15829155
• SMILES: C1(CC1)c1nc(no1)c1cn(c2ccccc12)C(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(n1cc(c2c1cccc2)c1noc(n1)C1CC1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H21N3O3/c32-28(33-16-24-20-9-3-1-7-18(20)19-8-2-4-10-21(19)24)31-15-23(22-11-5-6-12-25(22)31)26-29-27(34-30-26)17-13-14-17/h1-12,15,17,24H,13-14,16H2
• InChIKey: PFVLQGHFBHHTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9H-fluoren-9-ylmethyl 3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1H-indole-1-carboxylate
• IUPAC传统名: 9H-fluoren-9-ylmethyl 3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)indole-1-carboxylate
• 别名: 1-Fmoc-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)indole; 3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-1-Fmoc-indole

登记号

• MDL号: MFCD22988955

理论计算性质

• Acid pKa: 17.402514
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.548514
• LogD (pH = 7.4): 6.548514
• Log P: 6.548514
• 摩尔折射率: 138.9179 cm^3
• 极化性: 51.77588 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: false

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501

产品相关信息

• 纯度: 97%