2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase编号: 213954
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCCCn2cncc2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C28H29N3O5/c1-28(2)10-9-20-22(36-28)16-23(34-17-24(32)30-11-6-13-31-14-12-29-18-31)26-21(15-25(33)35-27(20)26)19-7-4-3-5-8-19/h3-5,7-8,12,14-16,18H,6,9-11,13,17H2,1-2H3,(H,30,32)
• InChIKey: AJGKXMZNVFEPCP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269864
• PubChem CID: 4869206

理论计算性质

• Acid pKa: 14.730714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4115918
• LogD (pH = 7.4): 2.8757625
• Log P: 2.944428
• 摩尔折射率: 144.6047 cm^3
• 极化性: 51.87187 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