N-(2-methylphenyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 217330
• 分子式: C23H21NO4
• 平均质量: 375.41714
• 单一同位素质量: 375.14705816
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)Nc1c(C)cccc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)Nc1ccccc1C
• InChI: InChI=1S/C23H21NO4/c1-12-7-5-6-8-17(12)24-19(25)10-16-15(4)21-18(28-23(16)26)9-13(2)20-14(3)11-27-22(20)21/h5-9,11H,10H2,1-4H3,(H,24,25)
• InChIKey: FPCHBEPWELEKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(2-methylphenyl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164273240
• PubChem CID: 4868793

理论计算性质

• Acid pKa: 10.854708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.736319
• LogD (pH = 7.4): 4.736169
• Log P: 4.736321
• 摩尔折射率: 108.6961 cm^3
• 极化性: 41.685215 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 3
• 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