N-(2H-1,3-benzodioxol-5-yl)-2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 218007
• 分子式: C29H25NO7
• 平均质量: 499.5113
• 单一同位素质量: 499.16310215
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)Nc2cc3c(OCO3)cc2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C29H25NO7/c1-29(2)11-10-19-22(37-29)14-24(27-20(13-26(32)36-28(19)27)17-6-4-3-5-7-17)33-15-25(31)30-18-8-9-21-23(12-18)35-16-34-21/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,30,31)
• InChIKey: XLTDBTBDRKZHGF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273917
• PubChem CID: 16407993

理论计算性质

• Acid pKa: 12.58323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.6183434
• LogD (pH = 7.4): 4.6183405
• Log P: 4.6183434
• 摩尔折射率: 145.1241 cm^3
• 极化性: 51.99572 Å^3
• 极化表面积: 92.32 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