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

• ChemBase编号: 220429
• 分子式: C25H34N2O6
• 平均质量: 458.54726
• 单一同位素质量: 458.24168682
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCCN1CCOCC1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCCN1CCOCC1)c(=O)o2
• InChI: InChI=1S/C25H34N2O6/c1-16-18(14-21(28)26-8-5-9-27-10-12-31-13-11-27)24(29)32-23-17-6-7-25(2,3)33-19(17)15-20(30-4)22(16)23/h15H,5-14H2,1-4H3,(H,26,28)
• InChIKey: UKOIAHQVLUJCFN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276339
• PubChem CID: 17572240

理论计算性质

• Acid pKa: 14.667042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23257145
• LogD (pH = 7.4): 1.5990735
• Log P: 1.7457352
• 摩尔折射率: 125.026 cm^3
• 极化性: 48.43741 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 7
• 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