N-[(4-fluorophenyl)methyl]-2-(2-methoxyphenoxy)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 313728
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CC=C)C(Oc1c(OC)cccc1)C
• Canonical SMILES: C=CCN(C(=O)C(Oc1ccccc1OC)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO3/c1-4-13-22(14-16-9-11-17(21)12-10-16)20(23)15(2)25-19-8-6-5-7-18(19)24-3/h4-12,15H,1,13-14H2,2-3H3
• InChIKey: IDSRVOBFJLERTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-(2-methoxyphenoxy)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-(2-methoxyphenoxy)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-(4-fluorobenzyl)-2-(2-methoxyphenoxy)propanamide

理论计算性质

JChem

• Acid pKa: 17.20387
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9434853
• LogD (pH = 7.4): 3.9434853
• Log P: 3.9434853
• 摩尔折射率: 95.1702 cm^3
• 极化性: 36.627357 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.05
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8