2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 214218
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NCc1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCc1ccncc1
• InChI: InChI=1S/C24H24N2O4/c1-14-16-9-18-19(24(2,3)4)13-29-20(18)11-21(16)30-23(28)17(14)10-22(27)26-12-15-5-7-25-8-6-15/h5-9,11,13H,10,12H2,1-4H3,(H,26,27)
• InChIKey: FGVLUWKHCCWTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(pyridin-4-ylmethyl)acetamide

登记号

• PubChem SID: 164270128
• PubChem CID: 4869663

理论计算性质

• Acid pKa: 14.424345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1206582
• LogD (pH = 7.4): 3.2287242
• Log P: 3.2303455
• 摩尔折射率: 113.1357 cm^3
• 极化性: 44.625416 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