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

• ChemBase编号: 219585
• 分子式: C22H19NO5
• 平均质量: 377.38996
• 单一同位素质量: 377.12632271
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H19NO5/c1-12-11-27-19-10-20-17(8-16(12)19)13(2)18(22(25)28-20)9-21(24)23-14-5-4-6-15(7-14)26-3/h4-8,10-11H,9H2,1-3H3,(H,23,24)
• InChIKey: FMQCRDPTYPABAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275495
• PubChem CID: 4967954

理论计算性质

• Acid pKa: 10.939138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5518055
• LogD (pH = 7.4): 3.5516818
• Log P: 3.551807
• 摩尔折射率: 105.0769 cm^3
• 极化性: 40.66807 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