2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 214563
• 分子式: C25H23NO5
• 平均质量: 417.45382
• 单一同位素质量: 417.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C25H23NO5/c1-15-18-10-20-21(16-6-3-2-4-7-16)14-30-22(20)12-23(18)31-25(28)19(15)11-24(27)26-13-17-8-5-9-29-17/h2-4,6-7,10,12,14,17H,5,8-9,11,13H2,1H3,(H,26,27)
• InChIKey: REIUSDSUUSPFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(oxolan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164270473
• PubChem CID: 4967842

理论计算性质

• Acid pKa: 14.68964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2443027
• LogD (pH = 7.4): 3.2443027
• Log P: 3.2443027
• 摩尔折射率: 115.405 cm^3
• 极化性: 46.93697 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 5
• 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