2-fluoro-6-hydroxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 525380
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: n1c(noc1CN(C(=O)c1c(F)cccc1O)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1c(O)cccc1F)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H16FN3O3/c1-2-11-23(19(25)17-14(20)9-6-10-15(17)24)12-16-21-18(22-26-16)13-7-4-3-5-8-13/h2-10,24H,1,11-12H2
• InChIKey: HLUVJFZHWXSPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-hydroxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 2-fluoro-6-hydroxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-2-fluoro-6-hydroxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.3878665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.532857
• LogD (pH = 7.4): 4.2333517
• Log P: 4.538417
• 摩尔折射率: 106.2566 cm^3
• 极化性: 35.560287 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.9
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6