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

• ChemBase编号: 197551
• 分子式: C22H17Br2NO4
• 平均质量: 519.18268
• 单一同位素质量: 516.95243203
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1c(cc(cc1)Br)Br
• Canonical SMILES: O=C(Nc1ccc(cc1Br)Br)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H17Br2NO4/c1-11-10-28-19-9-20-16(8-15(11)19)12(2)14(22(27)29-20)4-6-21(26)25-18-5-3-13(23)7-17(18)24/h3,5,7-10H,4,6H2,1-2H3,(H,25,26)
• InChIKey: UFDLFCSKMNVKIE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253461
• PubChem CID: 1751293

理论计算性质

• Acid pKa: 12.916815
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.691552
• LogD (pH = 7.4): 5.6915507
• Log P: 5.691552
• 摩尔折射率: 118.4603 cm^3
• 极化性: 45.589943 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