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

• ChemBase编号: 217387
• 分子式: C22H18ClNO5
• 平均质量: 411.83502
• 单一同位素质量: 411.08735036
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H18ClNO5/c1-11-10-28-19-9-20-15(7-14(11)19)12(2)16(22(26)29-20)8-21(25)24-13-4-5-18(27-3)17(23)6-13/h4-7,9-10H,8H2,1-3H3,(H,24,25)
• InChIKey: ROOLVCPUWJJWID-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273297
• PubChem CID: 4869993

理论计算性质

• Acid pKa: 10.945195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.15585
• LogD (pH = 7.4): 4.155728
• Log P: 4.155852
• 摩尔折射率: 109.8817 cm^3
• 极化性: 42.567856 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