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

• ChemBase编号: 213113
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C20H23NO4/c1-11(2)5-6-21-19(22)8-16-13(4)15-7-14-12(3)10-24-17(14)9-18(15)25-20(16)23/h7,9-11H,5-6,8H2,1-4H3,(H,21,22)
• InChIKey: AROAWKUKFBYMKY-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-(3-methylbutyl)acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(3-methylbutyl)acetamide

登记号

• PubChem SID: 164269023
• PubChem CID: 4966614

理论计算性质

• Acid pKa: 14.772027
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3028278
• LogD (pH = 7.4): 3.3028278
• Log P: 3.302828
• 摩尔折射率: 95.4775 cm^3
• 极化性: 37.77501 Å^3
• 极化表面积: 68.54 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