N-[2-(pyridin-4-ylformamido)ethyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 218971
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCCNC(=O)c1ccncc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C25H25N3O5/c1-13-11-19-22(23-21(13)14(2)16(4)32-23)15(3)18(25(31)33-19)12-20(29)27-9-10-28-24(30)17-5-7-26-8-6-17/h5-8,11H,9-10,12H2,1-4H3,(H,27,29)(H,28,30)
• InChIKey: NFERUCIBERFAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-ylformamido)ethyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[2-(pyridin-4-ylformamido)ethyl]-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164274881
• PubChem CID: 16408904

理论计算性质

• Acid pKa: 14.017784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0601065
• LogD (pH = 7.4): 2.0632174
• Log P: 2.0632575
• 摩尔折射率: 123.1534 cm^3
• 极化性: 47.32088 Å^3
• 极化表面积: 110.53 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