N-[2-(6,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 218418
• 分子式: C27H19NO6
• 平均质量: 453.44286
• 单一同位素质量: 453.12123733
• SMILES: c1(c(NC(=O)c2cc3c(OCO3)cc2)c2c(o1)cccc2)c1c2c(oc(=O)c1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(=O)o2)c1oc2c(c1NC(=O)c1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C27H19NO6/c1-14-9-15(2)25-18(10-14)19(12-23(29)34-25)26-24(17-5-3-4-6-20(17)33-26)28-27(30)16-7-8-21-22(11-16)32-13-31-21/h3-12H,13H2,1-2H3,(H,28,30)
• InChIKey: CHKBIHWZBQAJEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(6,8-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide

登记号

• PubChem SID: 164274328
• PubChem CID: 16408385

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: 8.156048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0367336
• LogD (pH = 7.4): 4.9712477
• Log P: 5.037644
• 摩尔折射率: 135.2027 cm^3
• 极化性: 48.264477 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds