3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 219156
• 分子式: C25H21N3O5
• 平均质量: 443.45134
• 单一同位素质量: 443.14812079
• SMILES: n1c(noc1CNC(=O)CCc1c(c2c(oc1=O)cc1c(c2)c(co1)C)C)c1ccccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H21N3O5/c1-14-13-31-20-11-21-19(10-18(14)20)15(2)17(25(30)32-21)8-9-22(29)26-12-23-27-24(28-33-23)16-6-4-3-5-7-16/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,26,29)
• InChIKey: ROGJDLKPCVRYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

登记号

• PubChem SID: 164275066
• PubChem CID: 16409075

理论计算性质

• Acid pKa: 12.490262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2011724
• LogD (pH = 7.4): 4.201169
• Log P: 4.2011724
• 摩尔折射率: 131.6231 cm^3
• 极化性: 47.233032 Å^3
• 极化表面积: 107.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds