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

• ChemBase编号: 196801
• 分子式: C23H21NO4
• 平均质量: 375.41714
• 单一同位素质量: 375.14705816
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H21NO4/c1-13-4-6-16(7-5-13)24-22(25)9-8-17-15(3)19-10-18-14(2)12-27-20(18)11-21(19)28-23(17)26/h4-7,10-12H,8-9H2,1-3H3,(H,24,25)
• InChIKey: YSFYRVGMQNMNMZ-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)propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(4-methylphenyl)propanamide

登记号

• PubChem SID: 164252711
• PubChem CID: 1749635

理论计算性质

• Acid pKa: 14.551024
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6674685
• LogD (pH = 7.4): 4.6674685
• Log P: 4.6674685
• 摩尔折射率: 108.2559 cm^3
• 极化性: 41.760258 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