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

• ChemBase编号: 220479
• 分子式: C23H30N2O6
• 平均质量: 430.4941
• 单一同位素质量: 430.21038669
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N(CC(=O)N(C)C)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N(CC(=O)N(C)C)C)c(=O)o2
• InChI: InChI=1S/C23H30N2O6/c1-13-15(10-18(26)25(6)12-19(27)24(4)5)22(28)30-21-14-8-9-23(2,3)31-16(14)11-17(29-7)20(13)21/h11H,8-10,12H2,1-7H3
• InChIKey: OGHITWKUVDIXAL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276389
• PubChem CID: 17572283

理论计算性质

• Acid pKa: 14.607424
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2277002
• LogD (pH = 7.4): 1.2277002
• Log P: 1.2277002
• 摩尔折射率: 115.6639 cm^3
• 极化性: 44.493343 Å^3
• 极化表面积: 85.38 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