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

• ChemBase编号: 213691
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCc1cnccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCc1cccnc1
• InChI: InChI=1S/C23H24N2O4/c1-14-17-9-16-6-7-23(2,3)29-19(16)11-20(17)28-22(27)18(14)10-21(26)25-13-15-5-4-8-24-12-15/h4-5,8-9,11-12H,6-7,10,13H2,1-3H3,(H,25,26)
• InChIKey: KNRXMSTYWZKTDU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269601
• PubChem CID: 4868771

理论计算性质

• Acid pKa: 14.508823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4775643
• LogD (pH = 7.4): 2.5490897
• Log P: 2.5501034
• 摩尔折射率: 109.0595 cm^3
• 极化性: 42.044823 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 4
• 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