3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 198280
• 分子式: C24H23NO4
• 平均质量: 389.44372
• 单一同位素质量: 389.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCc1ccc(cc1)C
• InChI: InChI=1S/C24H23NO4/c1-14-4-6-17(7-5-14)12-25-23(26)9-8-18-16(3)20-10-19-15(2)13-28-21(19)11-22(20)29-24(18)27/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,26)
• InChIKey: KVPKYHHILYPISN-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-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(4-methylphenyl)methyl]propanamide

登记号

• PubChem SID: 164254190
• PubChem CID: 1752831

理论计算性质

• Acid pKa: 15.102728
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.374373
• LogD (pH = 7.4): 4.374373
• Log P: 4.374373
• 摩尔折射率: 111.3101 cm^3
• 极化性: 43.61296 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