3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(9H-fluoren-9-yl)propanamide

• ChemBase编号: 435304
• 分子式: C24H21N3O3
• 平均质量: 399.44184
• 单一同位素质量: 399.15829155
• SMILES: c1(c2nnc(o2)CCC(=O)NC2c3c(c4c2cccc4)cccc3)c(oc(c1)C)C
• Canonical SMILES: O=C(NC1c2ccccc2c2c1cccc2)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C24H21N3O3/c1-14-13-20(15(2)29-14)24-27-26-22(30-24)12-11-21(28)25-23-18-9-5-3-7-16(18)17-8-4-6-10-19(17)23/h3-10,13,23H,11-12H2,1-2H3,(H,25,28)
• InChIKey: XMOFQBQETJPWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(9H-fluoren-9-yl)propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(9H-fluoren-9-yl)propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-9H-fluoren-9-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.826038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0661776
• LogD (pH = 7.4): 3.0661762
• Log P: 3.0661778
• 摩尔折射率: 124.9245 cm^3
• 极化性: 44.500492 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 2.42
• LOG S: -6.42
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5