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

• ChemBase编号: 220035
• 分子式: C24H32N2O6
• 平均质量: 444.52068
• 单一同位素质量: 444.22603675
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCN1CCOCC1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCN1CCOCC1)c(=O)o2
• InChI: InChI=1S/C24H32N2O6/c1-15-17(13-20(27)25-7-8-26-9-11-30-12-10-26)23(28)31-22-16-5-6-24(2,3)32-18(16)14-19(29-4)21(15)22/h14H,5-13H2,1-4H3,(H,25,27)
• InChIKey: JBFFWZWYVIABCI-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-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164275945
• PubChem CID: 17571894

理论计算性质

• Acid pKa: 14.6262455
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8620351
• LogD (pH = 7.4): 1.6558106
• Log P: 1.6857755
• 摩尔折射率: 120.1606 cm^3
• 极化性: 46.601543 Å^3
• 极化表面积: 86.33 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