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

• ChemBase编号: 833143
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)CCc1cnccc1
• Canonical SMILES: C=CCN(C(=O)CCc1cccnc1)Cc1ccccc1C
• InChI: InChI=1S/C19H22N2O/c1-3-13-21(15-18-9-5-4-7-16(18)2)19(22)11-10-17-8-6-12-20-14-17/h3-9,12,14H,1,10-11,13,15H2,2H3
• InChIKey: ZBVCMGAXDZUXNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3555324
• LogD (pH = 7.4): 3.446122
• Log P: 3.4474442
• 摩尔折射率: 90.2418 cm^3
• 极化性: 34.67048 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.43
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7