N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]ethanediamide

• ChemBase编号: 182335
• 分子式: C22H24N2O6
• 平均质量: 412.43576
• 单一同位素质量: 412.1634365
• SMILES: C(=O)(C(=O)NC(C1Oc2c(OC1)cccc2)C)NC(C1Oc2c(OC1)cccc2)C
• Canonical SMILES: CC(C1COc2c(O1)cccc2)NC(=O)C(=O)NC(C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C22H24N2O6/c1-13(19-11-27-15-7-3-5-9-17(15)29-19)23-21(25)22(26)24-14(2)20-12-28-16-8-4-6-10-18(16)30-20/h3-10,13-14,19-20H,11-12H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: KEUUMAZYNPYVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]ethanediamide
• IUPAC传统名: N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]ethanediamide

登记号

• PubChem SID: 164238245
• PubChem CID: 2836269

理论计算性质

• Acid pKa: 11.580037
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.152106
• LogD (pH = 7.4): 2.152081
• Log P: 2.1521063
• 摩尔折射率: 106.1472 cm^3
• 极化性: 42.056652 Å^3
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds