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

• ChemBase编号: 318534
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: c1(C(=O)N(Cc2cc(OCc3ccc(F)cc3)ccc2)C2CCCC2)nonc1C
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)c1nonc1C)C1CCCC1
• InChI: InChI=1S/C23H24FN3O3/c1-16-22(26-30-25-16)23(28)27(20-6-2-3-7-20)14-18-5-4-8-21(13-18)29-15-17-9-11-19(24)12-10-17/h4-5,8-13,20H,2-3,6-7,14-15H2,1H3
• InChIKey: JEFPMNHUKWVKPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1659827
• LogD (pH = 7.4): 4.1659827
• Log P: 4.1659827
• 摩尔折射率: 111.8379 cm^3
• 极化性: 41.76257 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 5.33
• LOG S: -5.81
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7