N-[3-(1H-imidazol-1-yl)propyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 214318
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCCn1cncc1
• InChI: InChI=1S/C23H27N3O4/c1-15-17-11-16-5-6-23(2,3)30-19(16)13-20(17)29-22(28)18(15)12-21(27)25-7-4-9-26-10-8-24-14-26/h8,10-11,13-14H,4-7,9,12H2,1-3H3,(H,25,27)
• InChIKey: DXPOVDRUAMLMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164270228
• PubChem CID: 4869819

理论计算性质

• Acid pKa: 14.693856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4773531
• LogD (pH = 7.4): 1.9415239
• Log P: 2.0101893
• 摩尔折射率: 113.4097 cm^3
• 极化性: 43.45349 Å^3
• 极化表面积: 82.45 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