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

• ChemBase编号: 196930
• 分子式: C24H22ClNO4
• 平均质量: 423.88878
• 单一同位素质量: 423.12373587
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H22ClNO4/c1-12-5-6-16(9-20(12)25)26-23(27)8-7-17-14(3)19-10-18-13(2)15(4)29-21(18)11-22(19)30-24(17)28/h5-6,9-11H,7-8H2,1-4H3,(H,26,27)
• InChIKey: RTWODSSKYCZWFN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252840
• PubChem CID: 1749935

理论计算性质

• Acid pKa: 14.221528
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.471074
• LogD (pH = 7.4): 5.471074
• Log P: 5.4710746
• 摩尔折射率: 118.2104 cm^3
• 极化性: 45.38366 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