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

• ChemBase编号: 219519
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1nc[nH]c1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCc1nc[nH]c1)c(=O)o2
• InChI: InChI=1S/C23H27N3O5/c1-13-16(9-19(27)25-8-6-14-11-24-12-26-14)22(28)30-21-15-5-7-23(2,3)31-17(15)10-18(29-4)20(13)21/h10-12H,5-9H2,1-4H3,(H,24,26)(H,25,27)
• InChIKey: LKEGQRHONGDZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-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-[2-(1H-imidazol-4-yl)ethyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

登记号

• PubChem SID: 164275429
• PubChem CID: 16409422

理论计算性质

• Acid pKa: 13.087439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0210191
• LogD (pH = 7.4): 1.7580922
• Log P: 1.8101192
• 摩尔折射率: 114.8116 cm^3
• 极化性: 44.153496 Å^3
• 极化表面积: 102.54 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