N-[(2-methylphenyl)methyl]-2-(oxan-4-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 783742
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)CC1CCOCC1
• Canonical SMILES: C=CCN(C(=O)CC1CCOCC1)Cc1ccccc1C
• InChI: InChI=1S/C18H25NO2/c1-3-10-19(14-17-7-5-4-6-15(17)2)18(20)13-16-8-11-21-12-9-16/h3-7,16H,1,8-14H2,2H3
• InChIKey: LAGBTRRBJVZTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-2-(oxan-4-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-(oxan-4-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(2-methylbenzyl)-2-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9958148
• LogD (pH = 7.4): 2.9958155
• Log P: 2.9958155
• 摩尔折射率: 86.4016 cm^3
• 极化性: 33.283985 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.38
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6