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

• ChemBase编号: 795044
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1c(noc1CCCC(=O)N(Cc1ccc(F)cc1)CC=C)c1ccncc1
• Canonical SMILES: C=CCN(C(=O)CCCc1onc(n1)c1ccncc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O2/c1-2-14-26(15-16-6-8-18(22)9-7-16)20(27)5-3-4-19-24-21(25-28-19)17-10-12-23-13-11-17/h2,6-13H,1,3-5,14-15H2
• InChIKey: DQRJZZLSNPXSGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6210513
• LogD (pH = 7.4): 3.6216009
• Log P: 3.6216078
• 摩尔折射率: 115.4706 cm^3
• 极化性: 39.773914 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: 2.18
• LOG S: -3.83
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 9