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

• ChemBase编号: 220545
• 分子式: C26H27NO7
• 平均质量: 465.49508
• 单一同位素质量: 465.17875221
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1ccc(C(=O)OC)cc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C26H27NO7/c1-14-18(12-21(28)27-16-8-6-15(7-9-16)24(29)32-5)25(30)33-23-17-10-11-26(2,3)34-19(17)13-20(31-4)22(14)23/h6-9,13H,10-12H2,1-5H3,(H,27,28)
• InChIKey: YMOUPTICHKJLOT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276455
• PubChem CID: 17572341

理论计算性质

• Acid pKa: 10.868781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9066749
• LogD (pH = 7.4): 3.9065294
• Log P: 3.9066768
• 摩尔折射率: 126.6507 cm^3
• 极化性: 48.066742 Å^3
• 极化表面积: 100.16 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