3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 197434
• 分子式: C21H19NO5
• 平均质量: 365.37926
• 单一同位素质量: 365.12632271
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H19NO5/c1-12-11-26-18-9-19-17(8-16(12)18)13(2)15(21(24)27-19)5-6-20(23)22-10-14-4-3-7-25-14/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,22,23)
• InChIKey: VHHHOIMUQNZCRE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253344
• PubChem CID: 1751095

理论计算性质

• Acid pKa: 13.2623825
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9211981
• LogD (pH = 7.4): 2.9211977
• Log P: 2.9211984
• 摩尔折射率: 98.6598 cm^3
• 极化性: 38.712063 Å^3
• 极化表面积: 81.68 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