N-butyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 565398
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(nc(on1)CCC(=O)N(Cc1cnccc1)CCCC)c1c(F)cccc1
• Canonical SMILES: CCCCN(C(=O)CCc1onc(n1)c1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C21H23FN4O2/c1-2-3-13-26(15-16-7-6-12-23-14-16)20(27)11-10-19-24-21(25-28-19)17-8-4-5-9-18(17)22/h4-9,12,14H,2-3,10-11,13,15H2,1H3
• InChIKey: CPZVCTHUWJSJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-butyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-butyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6609144
• LogD (pH = 7.4): 3.7327363
• Log P: 3.7337532
• 摩尔折射率: 115.5805 cm^3
• 极化性: 40.020954 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.84
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 9