2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 244158
• 分子式: C20H20ClNO4
• 平均质量: 373.8301
• 单一同位素质量: 373.10808581
• SMILES: N(c1cc2c(OCCO2)cc1)(Cc1c(OCC=C)cccc1)C(=O)CCl
• Canonical SMILES: C=CCOc1ccccc1CN(c1ccc2c(c1)OCCO2)C(=O)CCl
• InChI: InChI=1S/C20H20ClNO4/c1-2-9-24-17-6-4-3-5-15(17)14-22(20(23)13-21)16-7-8-18-19(12-16)26-11-10-25-18/h2-8,12H,1,9-11,13-14H2
• InChIKey: BTZNEGIMRJNWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[2-(allyloxy)benzyl]-2-chloro-N-2,3-dihydro-1,4-benzodioxin-6-ylacetamide

登记号

• MDL号: MFCD06379303
• PubChem SID: 164300068
• PubChem CID: 2449455

理论计算性质

• Acid pKa: 16.757076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4235504
• LogD (pH = 7.4): 3.4235504
• Log P: 3.4235504
• 摩尔折射率: 99.986 cm^3
• 极化性: 38.74119 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

分子性质

理化性质

• 疏水性(logP): 4.101

产品相关信息

• 纯度: 95%