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

• ChemBase编号: 196031
• 分子式: C23H20INO4
• 平均质量: 501.31367
• 单一同位素质量: 501.04370613
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(I)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)I)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H20INO4/c1-12-14(3)28-20-11-21-19(10-18(12)20)13(2)17(23(27)29-21)7-8-22(26)25-16-6-4-5-15(24)9-16/h4-6,9-11H,7-8H2,1-3H3,(H,25,26)
• InChIKey: ZLCMZQUKSBODKX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251941
• PubChem CID: 1799911

理论计算性质

• Acid pKa: 13.926893
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2825527
• LogD (pH = 7.4): 5.2825527
• Log P: 5.2825527
• 摩尔折射率: 121.7269 cm^3
• 极化性: 46.768356 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