2-fluoro-6-hydroxy-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 585602
• 分子式: C19H16FNO2
• 平均质量: 309.3342432
• 单一同位素质量: 309.11650698
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CC=C)c(F)cccc1O
• Canonical SMILES: C=CCN(C(=O)c1c(O)cccc1F)CC#Cc1ccccc1
• InChI: InChI=1S/C19H16FNO2/c1-2-13-21(14-7-10-15-8-4-3-5-9-15)19(23)18-16(20)11-6-12-17(18)22/h2-6,8-9,11-12,22H,1,13-14H2
• InChIKey: OGRRBBFKQMUBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-hydroxy-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 2-fluoro-6-hydroxy-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-2-fluoro-6-hydroxy-N-(3-phenylprop-2-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 7.384046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6843505
• LogD (pH = 7.4): 4.38435
• Log P: 4.689942
• 摩尔折射率: 86.5343 cm^3
• 极化性: 32.714794 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.65
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6