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

• ChemBase编号: 220175
• 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)Nc1c(ccc(c1)C)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1cc(C)ccc1C)c(=O)o2
• InChI: InChI=1S/C26H29NO5/c1-14-7-8-15(2)19(11-14)27-22(28)12-18-16(3)23-21(30-6)13-20-17(24(23)31-25(18)29)9-10-26(4,5)32-20/h7-8,11,13H,9-10,12H2,1-6H3,(H,27,28)
• InChIKey: VWNLUXLNAAYNTR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276085
• PubChem CID: 17572009

理论计算性质

• Acid pKa: 10.873949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.930041
• LogD (pH = 7.4): 4.929897
• Log P: 4.9300427
• 摩尔折射率: 124.7078 cm^3
• 极化性: 47.141853 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 4
• 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