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

• ChemBase编号: 213184
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C19H21NO4/c1-10(2)8-20-18(21)6-15-12(4)14-5-13-11(3)9-23-16(13)7-17(14)24-19(15)22/h5,7,9-10H,6,8H2,1-4H3,(H,20,21)
• InChIKey: OHKJADAVOAGTTG-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-methylpropyl)acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(2-methylpropyl)acetamide

登记号

• PubChem SID: 164269094
• PubChem CID: 4966773

理论计算性质

• Acid pKa: 14.750692
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.936213
• LogD (pH = 7.4): 2.936213
• Log P: 2.936213
• 摩尔折射率: 90.7995 cm^3
• 极化性: 35.933163 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4
• 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