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

• ChemBase编号: 213754
• 分子式: C27H22N2O4
• 平均质量: 438.47458
• 单一同位素质量: 438.15795719
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCc1cnccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCc1cccnc1
• InChI: InChI=1S/C27H22N2O4/c1-16-20-11-22-24(32-17(2)26(22)19-8-4-3-5-9-19)13-23(20)33-27(31)21(16)12-25(30)29-15-18-7-6-10-28-14-18/h3-11,13-14H,12,15H2,1-2H3,(H,29,30)
• InChIKey: SFMHDAIIDURTMN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269664
• PubChem CID: 4868881

理论计算性质

• Acid pKa: 14.532106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4595368
• LogD (pH = 7.4): 3.5310621
• Log P: 3.532076
• 摩尔折射率: 124.7557 cm^3
• 极化性: 50.08346 Å^3
• 极化表面积: 81.43 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