3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 446494
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(c2nnc(o2)CCC(=O)N(Cc2cc(no2)c2ccccc2)C)c(oc(c1)C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C22H22N4O4/c1-14-11-18(15(2)28-14)22-24-23-20(29-22)9-10-21(27)26(3)13-17-12-19(25-30-17)16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: QDZLJCDKZGQXBY-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-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1492558
• LogD (pH = 7.4): 2.1492562
• Log P: 2.1492562
• 摩尔折射率: 122.5439 cm^3
• 极化性: 43.069263 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.18
• LOG S: -5.21
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7