N-[2-(pyridin-4-ylformamido)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 218742
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C25H27N3O5/c1-15-18-12-17-4-7-25(2,3)33-20(17)14-21(18)32-24(31)19(15)13-22(29)27-10-11-28-23(30)16-5-8-26-9-6-16/h5-6,8-9,12,14H,4,7,10-11,13H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: HOPKZBRYJHSLJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-ylformamido)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[2-(pyridin-4-ylformamido)ethyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164274652
• PubChem CID: 16408693

理论计算性质

• Acid pKa: 14.011396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6985166
• LogD (pH = 7.4): 1.7016275
• Log P: 1.7016674
• 摩尔折射率: 122.511 cm^3
• 极化性: 46.749554 Å^3
• 极化表面积: 106.62 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