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

• ChemBase编号: 197067
• 分子式: C23H20BrNO4
• 平均质量: 454.3132
• 单一同位素质量: 453.05757013
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(c(cc1)Br)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Br)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H20BrNO4/c1-12-8-15(4-6-19(12)24)25-22(26)7-5-16-14(3)18-9-17-13(2)11-28-20(17)10-21(18)29-23(16)27/h4,6,8-11H,5,7H2,1-3H3,(H,25,26)
• InChIKey: FUPJIFFXWIHDNR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252977
• PubChem CID: 1750289

理论计算性质

• Acid pKa: 14.143245
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.436221
• LogD (pH = 7.4): 5.436221
• Log P: 5.436221
• 摩尔折射率: 115.8787 cm^3
• 极化性: 44.46846 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