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

• ChemBase编号: 214027
• 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)NCc1ncccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCc1ccccn1
• InChI: InChI=1S/C23H24N2O4/c1-14-17-10-15-7-8-23(2,3)29-19(15)12-20(17)28-22(27)18(14)11-21(26)25-13-16-6-4-5-9-24-16/h4-6,9-10,12H,7-8,11,13H2,1-3H3,(H,25,26)
• InChIKey: VLTMBUDMRXFYDI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269937
• PubChem CID: 4869326

理论计算性质

• Acid pKa: 13.597507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6135929
• LogD (pH = 7.4): 2.6313436
• Log P: 2.6315753
• 摩尔折射率: 108.5373 cm^3
• 极化性: 42.045662 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