N-cyclopropyl-2-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methoxy)benzamide

• ChemBase编号: 349943
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: n1c(noc1COc1c(C(=O)NC2CC2)cccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccccc1OCc1onc(n1)Cc1ccccc1F)NC1CC1
• InChI: InChI=1S/C20H18FN3O3/c21-16-7-3-1-5-13(16)11-18-23-19(27-24-18)12-26-17-8-4-2-6-15(17)20(25)22-14-9-10-14/h1-8,14H,9-12H2,(H,22,25)
• InChIKey: NJZQMPYIDVSBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methoxy)benzamide
• IUPAC传统名: N-cyclopropyl-2-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methoxy)benzamide
• 别名: N-cyclopropyl-2-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methoxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.229425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4039104
• LogD (pH = 7.4): 3.4039104
• Log P: 3.4039106
• 摩尔折射率: 97.8259 cm^3
• 极化性: 36.254658 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.12
• LOG S: -3.69
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7