2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 210964
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCN1CCOCC1
• InChI: InChI=1S/C21H24N2O5/c1-13-12-27-18-11-19-16(9-15(13)18)14(2)17(21(25)28-19)10-20(24)22-3-4-23-5-7-26-8-6-23/h9,11-12H,3-8,10H2,1-2H3,(H,22,24)
• InChIKey: LWOKAFLLFQDTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164266874
• PubChem CID: 4837227

理论计算性质

• Acid pKa: 14.722145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66831356
• LogD (pH = 7.4): 1.4620891
• Log P: 1.4920539
• 摩尔折射率: 104.1489 cm^3
• 极化性: 41.11397 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 5
• 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