3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

• ChemBase编号: 218290
• 分子式: C26H34N2O6
• 平均质量: 470.55796
• 单一同位素质量: 470.24168682
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCN1C(=O)CCC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCCN1CCCC1=O)c(=O)o2
• InChI: InChI=1S/C26H34N2O6/c1-16-17(8-9-21(29)27-12-6-14-28-13-5-7-22(28)30)25(31)33-24-18-10-11-26(2,3)34-19(18)15-20(32-4)23(16)24/h15H,5-14H2,1-4H3,(H,27,29)
• InChIKey: DFLFOBXZNLHYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
• IUPAC传统名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

登记号

• PubChem SID: 164274200
• PubChem CID: 16408263

理论计算性质

• Acid pKa: 15.183199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8627002
• LogD (pH = 7.4): 1.8627017
• Log P: 1.8627017
• 摩尔折射率: 127.719 cm^3
• 极化性: 49.27834 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8
• 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