N-[(3,4-dimethoxyphenyl)methyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 214373
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)OC(CC2)(C)C)ccc1OC
• InChI: InChI=1S/C26H29NO6/c1-15-18-11-17-8-9-26(2,3)33-21(17)13-22(18)32-25(29)19(15)12-24(28)27-14-16-6-7-20(30-4)23(10-16)31-5/h6-7,10-11,13H,8-9,12,14H2,1-5H3,(H,27,28)
• InChIKey: KVADAZNJVURTNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164270283
• PubChem CID: 4869905

理论计算性质

• Acid pKa: 14.546519
• 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: 47.988514 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