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

• ChemBase编号: 196371
• 分子式: C23H20ClNO4
• 平均质量: 409.8622
• 单一同位素质量: 409.10808581
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H20ClNO4/c1-12-4-5-15(8-19(12)24)25-22(26)7-6-16-14(3)18-9-17-13(2)11-28-20(17)10-21(18)29-23(16)27/h4-5,8-11H,6-7H2,1-3H3,(H,25,26)
• InChIKey: KRWFUFUQBBUVMG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252281
• PubChem CID: 1800713

理论计算性质

• Acid pKa: 14.221528
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.271513
• LogD (pH = 7.4): 5.271513
• Log P: 5.271513
• 摩尔折射率: 113.0607 cm^3
• 极化性: 43.62112 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds