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

• ChemBase编号: 220261
• 分子式: C26H31NO8
• 平均质量: 485.52624
• 单一同位素质量: 485.20496696
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCC(O)COCc1occc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCC(COCc1ccco1)O)c(=O)o2
• InChI: InChI=1S/C26H31NO8/c1-15-19(10-22(29)27-12-16(28)13-32-14-17-6-5-9-33-17)25(30)34-24-18-7-8-26(2,3)35-20(18)11-21(31-4)23(15)24/h5-6,9,11,16,28H,7-8,10,12-14H2,1-4H3,(H,27,29)
• InChIKey: PEJJRZOPOVQDMN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276171
• PubChem CID: 17572084

理论计算性质

• Acid pKa: 13.925028
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9930407
• LogD (pH = 7.4): 1.9930406
• Log P: 1.9930407
• 摩尔折射率: 127.0765 cm^3
• 极化性: 49.240562 Å^3
• 极化表面积: 116.46 Å^2
• 可自由旋转的化学键: 9
• 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