3-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 845138
• 分子式: C20H22FNO2
• 平均质量: 327.3925832
• 单一同位素质量: 327.16345717
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CC=C)CCc1cc(F)ccc1
• Canonical SMILES: C=CCN(C(=O)CCc1cccc(c1)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H22FNO2/c1-3-12-22(15-17-7-5-9-19(14-17)24-2)20(23)11-10-16-6-4-8-18(21)13-16/h3-9,13-14H,1,10-12,15H2,2H3
• InChIKey: PIVNTSFWMYCEED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.136726
• LogD (pH = 7.4): 4.136726
• Log P: 4.136726
• 摩尔折射率: 94.0371 cm^3
• 极化性: 35.941456 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.92
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8