3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(1H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 219770
• 分子式: C21H24N4O5
• 平均质量: 412.43906
• 单一同位素质量: 412.17466989
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1nc[nH]n1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)Nc1n[nH]cn1)c(=O)o2
• InChI: InChI=1S/C21H24N4O5/c1-11-12(5-6-16(26)24-20-22-10-23-25-20)19(27)29-18-13-7-8-21(2,3)30-14(13)9-15(28-4)17(11)18/h9-10H,5-8H2,1-4H3,(H2,22,23,24,25,26)
• InChIKey: GPDKQGKATLYXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(1H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(1H-1,2,4-triazol-3-yl)propanamide

登记号

• PubChem SID: 164275680
• PubChem CID: 16409661

理论计算性质

• Acid pKa: 8.912403
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6440542
• LogD (pH = 7.4): 2.6313443
• Log P: 2.644219
• 摩尔折射率: 112.0339 cm^3
• 极化性: 41.457848 Å^3
• 极化表面积: 115.43 Å^2
• 可自由旋转的化学键: 5
• 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