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

• ChemBase编号: 196179
• 分子式: C25H24ClNO6
• 平均质量: 469.91416
• 单一同位素质量: 469.12921517
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(c(cc1OC)OC)Cl
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Cl
• InChI: InChI=1S/C25H24ClNO6/c1-12-14(3)32-20-10-21-17(8-16(12)20)13(2)15(25(29)33-21)6-7-24(28)27-19-9-18(26)22(30-4)11-23(19)31-5/h8-11H,6-7H2,1-5H3,(H,27,28)
• InChIKey: ZSUASGJKRLTFRH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252089
• PubChem CID: 1800263

理论计算性质

• Acid pKa: 12.580035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6423106
• LogD (pH = 7.4): 4.6423078
• Log P: 4.6423106
• 摩尔折射率: 126.0956 cm^3
• 极化性: 48.69436 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