3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-propylpropanamide

• ChemBase编号: 196433
• 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)CCC(=O)NCCC
• Canonical SMILES: CCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H21NO4/c1-4-7-20-18(21)6-5-13-12(3)15-8-14-11(2)10-23-16(14)9-17(15)24-19(13)22/h8-10H,4-7H2,1-3H3,(H,20,21)
• InChIKey: MVWRYUKXBJMRFE-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-propylpropanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-propylpropanamide

登记号

• PubChem SID: 164252343
• PubChem CID: 1800860

理论计算性质

• Acid pKa: 15.163868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0158079
• LogD (pH = 7.4): 3.0158088
• Log P: 3.0158088
• 摩尔折射率: 90.9289 cm^3
• 极化性: 35.93323 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