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

• ChemBase编号: 220127
• 分子式: C27H31NO8
• 平均质量: 497.53694
• 单一同位素质量: 497.20496696
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1cc(c(c(c1)OC)OC)OC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C27H31NO8/c1-14-17(12-22(29)28-15-10-20(32-5)25(34-7)21(11-15)33-6)26(30)35-24-16-8-9-27(2,3)36-18(16)13-19(31-4)23(14)24/h10-11,13H,8-9,12H2,1-7H3,(H,28,29)
• InChIKey: ZPGCKWGFYVUVOK-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-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164276037
• PubChem CID: 17571973

理论计算性质

• Acid pKa: 10.8704
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4301841
• LogD (pH = 7.4): 3.4300392
• Log P: 3.430186
• 摩尔折射率: 134.015 cm^3
• 极化性: 51.218166 Å^3
• 极化表面积: 101.55 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