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

• ChemBase编号: 214399
• 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)NCc1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCc1ccncc1
• InChI: InChI=1S/C23H24N2O4/c1-14-17-10-16-4-7-23(2,3)29-19(16)12-20(17)28-22(27)18(14)11-21(26)25-13-15-5-8-24-9-6-15/h5-6,8-10,12H,4,7,11,13H2,1-3H3,(H,25,26)
• InChIKey: KRCCSBSSXIYINB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270309
• PubChem CID: 4869948

理论计算性质

• Acid pKa: 14.509293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.440416
• LogD (pH = 7.4): 2.5484822
• Log P: 2.5501034
• 摩尔折射率: 109.0595 cm^3
• 极化性: 42.04457 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