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

• ChemBase编号: 216916
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1cccnc1
• InChI: InChI=1S/C22H22N2O4/c1-13-16-9-14-6-7-22(2,3)28-18(14)11-19(16)27-21(26)17(13)10-20(25)24-15-5-4-8-23-12-15/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,24,25)
• InChIKey: ATFZGNHWIZQZJH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272826
• PubChem CID: 8016430

理论计算性质

• Acid pKa: 10.918866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8146691
• LogD (pH = 7.4): 2.8426933
• Log P: 2.8431988
• 摩尔折射率: 106.0053 cm^3
• 极化性: 40.19846 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 3
• 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