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

• ChemBase编号: 501619
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N(Cc1c(OC)cccc1)CC=C)CCc1cnccc1
• Canonical SMILES: C=CCN(C(=O)CCc1cccnc1)Cc1ccccc1OC
• InChI: InChI=1S/C19H22N2O2/c1-3-13-21(15-17-8-4-5-9-18(17)23-2)19(22)11-10-16-7-6-12-20-14-16/h3-9,12,14H,1,10-11,13,15H2,2H3
• InChIKey: IRYUZEKBFSLHAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.68444
• LogD (pH = 7.4): 2.7750294
• Log P: 2.7763515
• 摩尔折射率: 91.6638 cm^3
• 极化性: 35.401665 Å^3
• 极化表面积: 42.43 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: 2.26
• LOG S: -2.09
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8