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

• ChemBase编号: 220324
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCc1c(OC)cccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCc1ccccc1OC)c(=O)o2
• InChI: InChI=1S/C26H29NO6/c1-15-18(12-22(28)27-14-16-8-6-7-9-19(16)30-4)25(29)32-24-17-10-11-26(2,3)33-20(17)13-21(31-5)23(15)24/h6-9,13H,10-12,14H2,1-5H3,(H,27,28)
• InChIKey: YSIMTRAWLMZXDQ-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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164276234
• PubChem CID: 17572147

理论计算性质

• Acid pKa: 14.504245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4524333
• LogD (pH = 7.4): 3.452433
• Log P: 3.4524333
• 摩尔折射率: 124.1428 cm^3
• 极化性: 47.99054 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 6
• 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