N-[3-(1H-imidazol-1-yl)propyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase编号: 220858
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCn1cncc1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCCn1cncc1)c(=O)o2
• InChI: InChI=1S/C25H31N3O5/c1-16-17(6-7-21(29)27-10-5-12-28-13-11-26-15-28)24(30)32-23-18-8-9-25(2,3)33-19(18)14-20(31-4)22(16)23/h11,13-15H,5-10,12H2,1-4H3,(H,27,29)
• InChIKey: KPFFWJJBUUDPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

登记号

• PubChem SID: 164276768
• PubChem CID: 42506933

理论计算性质

• Acid pKa: 15.072196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7642496
• LogD (pH = 7.4): 2.2284214
• Log P: 2.2970867
• 摩尔折射率: 124.4739 cm^3
• 极化性: 47.826122 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 8
• 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