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

• ChemBase编号: 197352
• 分子式: C24H22ClNO6
• 平均质量: 455.88758
• 单一同位素质量: 455.11356511
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(c(cc1OC)OC)Cl
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Cl
• InChI: InChI=1S/C24H22ClNO6/c1-12-11-31-19-9-20-16(7-15(12)19)13(2)14(24(28)32-20)5-6-23(27)26-18-8-17(25)21(29-3)10-22(18)30-4/h7-11H,5-6H2,1-4H3,(H,26,27)
• InChIKey: FNUXWCRRUJJDRG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253262
• PubChem CID: 1750936

理论计算性质

• Acid pKa: 12.580035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.442749
• LogD (pH = 7.4): 4.442746
• Log P: 4.442749
• 摩尔折射率: 120.9459 cm^3
• 极化性: 46.934345 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 6
• 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