2-fluoro-6-hydroxy-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 821255
• 分子式: C18H18FNO3
• 平均质量: 315.3388232
• 单一同位素质量: 315.12707166
• SMILES: C(=O)(c1c(F)cccc1O)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(O)cccc1F)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H18FNO3/c1-3-10-20(12-13-6-4-7-14(11-13)23-2)18(22)17-15(19)8-5-9-16(17)21/h3-9,11,21H,1,10,12H2,2H3
• InChIKey: IKZDDDKRUONSFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-hydroxy-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 2-fluoro-6-hydroxy-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-2-fluoro-6-hydroxy-N-(3-methoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.3910217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0529237
• LogD (pH = 7.4): 3.756313
• Log P: 4.0584264
• 摩尔折射率: 87.3656 cm^3
• 极化性: 32.66819 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.02
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6