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

• ChemBase编号: 220137
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)O
• InChI: InChI=1S/C21H27NO6/c1-12-15-7-13-5-6-21(2,3)28-17(13)9-18(15)27-20(25)16(12)8-19(24)22-10-14(23)11-26-4/h7,9,14,23H,5-6,8,10-11H2,1-4H3,(H,22,24)
• InChIKey: DDCJAHWIPZQUCX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276047
• PubChem CID: 17571981

理论计算性质

• Acid pKa: 13.98119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3659922
• LogD (pH = 7.4): 1.3659921
• Log P: 1.3659922
• 摩尔折射率: 103.6098 cm^3
• 极化性: 40.22937 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 6
• 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