N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 218621
• 分子式: C25H33N3O6
• 平均质量: 471.54602
• 单一同位素质量: 471.23693579
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N(CC(=O)N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CN(C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)C
• InChI: InChI=1S/C25H33N3O6/c1-16-12-22(31)33-24-17-6-7-25(2,3)34-18(17)13-19(23(16)24)32-15-21(30)27(5)14-20(29)28-10-8-26(4)9-11-28/h12-13H,6-11,14-15H2,1-5H3
• InChIKey: IIDFUMJOOQHVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164274531
• PubChem CID: 16408574

理论计算性质

• Acid pKa: 16.531748
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.49275517
• LogD (pH = 7.4): 0.8824874
• Log P: 1.0329257
• 摩尔折射率: 127.1751 cm^3
• 极化性: 48.972553 Å^3
• 极化表面积: 88.62 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