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

• ChemBase编号: 196455
• 分子式: C24H22BrNO4
• 平均质量: 468.33978
• 单一同位素质量: 467.07322019
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(c(cc1)Br)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Br)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H22BrNO4/c1-12-9-16(5-7-20(12)25)26-23(27)8-6-17-14(3)19-10-18-13(2)15(4)29-21(18)11-22(19)30-24(17)28/h5,7,9-11H,6,8H2,1-4H3,(H,26,27)
• InChIKey: ZRBHAIQPMKLFFI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252365
• PubChem CID: 1800913

理论计算性质

• Acid pKa: 14.143245
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.6357822
• LogD (pH = 7.4): 5.6357822
• Log P: 5.6357822
• 摩尔折射率: 121.0284 cm^3
• 极化性: 46.22569 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