N-(2-oxo-2H-chromen-6-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 219004
• 分子式: C25H19NO6
• 平均质量: 429.42146
• 单一同位素质量: 429.12123733
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1cc3c(oc(=O)cc3)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C25H19NO6/c1-12-11-30-23-14(3)24-18(9-17(12)23)13(2)19(25(29)32-24)10-21(27)26-16-5-6-20-15(8-16)4-7-22(28)31-20/h4-9,11H,10H2,1-3H3,(H,26,27)
• InChIKey: SXYXXWDLMUVXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2H-chromen-6-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2-oxochromen-6-yl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164274914
• PubChem CID: 16408932

理论计算性质

• Acid pKa: 10.944219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.033012
• LogD (pH = 7.4): 4.0328894
• Log P: 4.0330133
• 摩尔折射率: 119.1455 cm^3
• 极化性: 45.290604 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 3
• 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