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

• ChemBase编号: 213883
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)Nc1cc(OC)ccc1)C)C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C23H21NO5/c1-12-8-18-21(22-20(12)13(2)11-28-22)14(3)17(23(26)29-18)10-19(25)24-15-6-5-7-16(9-15)27-4/h5-9,11H,10H2,1-4H3,(H,24,25)
• InChIKey: HGEJACIFSRWRKK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269793
• PubChem CID: 4869067

理论计算性质

• Acid pKa: 10.851406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0652266
• LogD (pH = 7.4): 4.065075
• Log P: 4.0652285
• 摩尔折射率: 110.1181 cm^3
• 极化性: 42.43431 Å^3
• 极化表面积: 77.77 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