N-(4-methoxyphenyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 214067
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H21NO5/c1-12-14(3)28-20-11-21-18(9-17(12)20)13(2)19(23(26)29-21)10-22(25)24-15-5-7-16(27-4)8-6-15/h5-9,11H,10H2,1-4H3,(H,24,25)
• InChIKey: KIYBNXNPEWNGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(4-methoxyphenyl)-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164269977
• PubChem CID: 4869404

理论计算性质

• Acid pKa: 10.948148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7513669
• LogD (pH = 7.4): 3.7512455
• Log P: 3.7513683
• 摩尔折射率: 110.2266 cm^3
• 极化性: 42.430313 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