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

• ChemBase编号: 220442
• 分子式: C29H34N2O6
• 平均质量: 506.59006
• 单一同位素质量: 506.24168682
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1ccc(CN3CCOCC3)cc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1ccc(cc1)CN1CCOCC1)c(=O)o2
• InChI: InChI=1S/C29H34N2O6/c1-18-22(15-25(32)30-20-7-5-19(6-8-20)17-31-11-13-35-14-12-31)28(33)36-27-21-9-10-29(2,3)37-23(21)16-24(34-4)26(18)27/h5-8,16H,9-15,17H2,1-4H3,(H,30,32)
• InChIKey: SEEHLVHNYCGONB-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-[4-(morpholin-4-ylmethyl)phenyl]acetamide
• IUPAC传统名: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide

登记号

• PubChem SID: 164276352
• PubChem CID: 17572250

理论计算性质

• Acid pKa: 10.875844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2562854
• LogD (pH = 7.4): 3.5172548
• Log P: 3.6260962
• 摩尔折射率: 142.2426 cm^3
• 极化性: 54.31386 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds