N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 214371
• 分子式: C25H25NO7
• 平均质量: 451.4685
• 单一同位素质量: 451.16310215
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H25NO7/c1-14-10-22(28)32-24-16-6-7-25(2,3)33-18(16)12-20(23(14)24)31-13-21(27)26-15-4-5-17-19(11-15)30-9-8-29-17/h4-5,10-12H,6-9,13H2,1-3H3,(H,26,27)
• InChIKey: RNLYAHBTHNZRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164270281
• PubChem CID: 4869901

理论计算性质

• Acid pKa: 12.604878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3744383
• LogD (pH = 7.4): 3.3744357
• Log P: 3.3744383
• 摩尔折射率: 121.0439 cm^3
• 极化性: 46.12358 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 4
• 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