2-(cyclopent-2-en-1-yl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 713846
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CC=C)CC1C=CCC1
• Canonical SMILES: C=CCN(C(=O)CC1C=CCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H23NO2/c1-3-11-19(18(20)13-15-7-4-5-8-15)14-16-9-6-10-17(12-16)21-2/h3-4,6-7,9-10,12,15H,1,5,8,11,13-14H2,2H3
• InChIKey: HYPCKOMSRGMBPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2107284
• LogD (pH = 7.4): 3.210729
• Log P: 3.210729
• 摩尔折射率: 86.7907 cm^3
• 极化性: 33.10716 Å^3
• 极化表面积: 29.54 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: 3.27
• LOG S: -4.07
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7