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

• ChemBase编号: 220337
• 分子式: C26H29NO5
• 平均质量: 435.51216
• 单一同位素质量: 435.20457303
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCc1ccc(cc1)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCc1ccc(cc1)C)c(=O)o2
• InChI: InChI=1S/C26H29NO5/c1-15-6-8-17(9-7-15)14-27-22(28)12-19-16(2)23-21(30-5)13-20-18(24(23)31-25(19)29)10-11-26(3,4)32-20/h6-9,13H,10-12,14H2,1-5H3,(H,27,28)
• InChIKey: HVHVXCLICNOQLH-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-[(4-methylphenyl)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-[(4-methylphenyl)methyl]acetamide

登记号

• PubChem SID: 164276247
• PubChem CID: 17572159

理论计算性质

• Acid pKa: 14.579962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.123526
• LogD (pH = 7.4): 4.123526
• Log P: 4.123526
• 摩尔折射率: 122.7208 cm^3
• 极化性: 47.226917 Å^3
• 极化表面积: 73.86 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