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

• ChemBase编号: 213736
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C25H27NO5/c1-15-18-11-16-9-10-25(2,3)31-21(16)13-22(18)30-24(28)19(15)12-23(27)26-14-17-7-5-6-8-20(17)29-4/h5-8,11,13H,9-10,12,14H2,1-4H3,(H,26,27)
• InChIKey: PFDBHDPTHDGFQN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269646
• PubChem CID: 4868846

理论计算性质

• Acid pKa: 14.590965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6101046
• LogD (pH = 7.4): 3.6101046
• Log P: 3.6101046
• 摩尔折射率: 117.6796 cm^3
• 极化性: 45.460186 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