2-(2H-1,3-benzodioxol-5-yloxy)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 668397
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)COc1cc2c(OCO2)cc1
• Canonical SMILES: C=CCN(C(=O)COc1ccc2c(c1)OCO2)Cc1ccccc1C
• InChI: InChI=1S/C20H21NO4/c1-3-10-21(12-16-7-5-4-6-15(16)2)20(22)13-23-17-8-9-18-19(11-17)25-14-24-18/h3-9,11H,1,10,12-14H2,2H3
• InChIKey: WRXQFRADSMSRSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(1,3-benzodioxol-5-yloxy)-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.504986
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5263453
• LogD (pH = 7.4): 3.5263453
• Log P: 3.5263453
• 摩尔折射率: 94.8048 cm^3
• 极化性: 36.839207 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.93
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7