1-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxamide

• ChemBase编号: 216685
• 分子式: C25H32N2O6
• 平均质量: 456.53138
• 单一同位素质量: 456.22603675
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)C(=O)N)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H32N2O6/c1-4-5-16-12-21(29)32-23-17-6-9-25(2,3)33-18(17)13-19(22(16)23)31-14-20(28)27-10-7-15(8-11-27)24(26)30/h12-13,15H,4-11,14H2,1-3H3,(H2,26,30)
• InChIKey: WFSUXSDHHYLHEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-({8,8-dimethyl-2-oxo-4-propyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164272595
• PubChem CID: 16406929

理论计算性质

• Acid pKa: 15.628563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2227185
• LogD (pH = 7.4): 2.2227187
• Log P: 2.2227187
• 摩尔折射率: 122.8309 cm^3
• 极化性: 47.44301 Å^3
• 极化表面积: 108.16 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