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

• ChemBase编号: 529209
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(nc(on1)CCC(=O)N(Cc1ncccc1)CC=C)c1c(F)cccc1
• Canonical SMILES: C=CCN(C(=O)CCc1onc(n1)c1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C20H19FN4O2/c1-2-13-25(14-15-7-5-6-12-22-15)19(26)11-10-18-23-20(24-27-18)16-8-3-4-9-17(16)21/h2-9,12H,1,10-11,13-14H2
• InChIKey: NMWYCDAVOBNTDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3427033
• LogD (pH = 7.4): 3.3602505
• Log P: 3.360479
• 摩尔折射率: 110.3474 cm^3
• 极化性: 37.94012 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.03
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 8