N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-4-methyl-N-(pyridin-4-ylmethyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 741950
• 分子式: C24H21FN4O3
• 平均质量: 432.4469432
• 单一同位素质量: 432.15976877
• SMILES: c1(C(=O)N(Cc2ccc(OCc3cc(F)ccc3)cc2)Cc2ccncc2)nonc1C
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1nonc1C)Cc1ccncc1
• InChI: InChI=1S/C24H21FN4O3/c1-17-23(28-32-27-17)24(30)29(15-19-9-11-26-12-10-19)14-18-5-7-22(8-6-18)31-16-20-3-2-4-21(25)13-20/h2-13H,14-16H2,1H3
• InChIKey: AHJNDKDQPXHRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-4-methyl-N-(pyridin-4-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-4-methyl-N-(pyridin-4-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-4-methyl-N-(4-pyridinylmethyl)-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2084846
• LogD (pH = 7.4): 3.316462
• Log P: 3.3180816
• 摩尔折射率: 117.8804 cm^3
• 极化性: 43.8155 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.62
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8