2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 219972
• 分子式: C27H31NO6
• 平均质量: 465.53814
• 单一同位素质量: 465.21513772
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1ccc(cc1)OC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCc1ccc(cc1)OC)c(=O)o2
• InChI: InChI=1S/C27H31NO6/c1-16-20(14-23(29)28-13-11-17-6-8-18(31-4)9-7-17)26(30)33-25-19-10-12-27(2,3)34-21(19)15-22(32-5)24(16)25/h6-9,15H,10-14H2,1-5H3,(H,28,29)
• InChIKey: CRJGAIQUMINJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164275882
• PubChem CID: 17571838

理论计算性质

• Acid pKa: 14.624592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7410944
• LogD (pH = 7.4): 3.7410944
• Log P: 3.7410944
• 摩尔折射率: 128.8978 cm^3
• 极化性: 49.830738 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 7
• 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