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

• ChemBase编号: 218133
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1nc[nH]n1
• Canonical SMILES: O=C(Nc1n[nH]cn1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C19H20N4O5/c1-10-6-15(25)27-17-11-4-5-19(2,3)28-12(11)7-13(16(10)17)26-8-14(24)22-18-20-9-21-23-18/h6-7,9H,4-5,8H2,1-3H3,(H2,20,21,22,23,24)
• InChIKey: CTWQIGOPPGWUEM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274043
• PubChem CID: 16408111

理论计算性质

• Acid pKa: 8.889469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1575825
• LogD (pH = 7.4): 2.1441946
• Log P: 2.157756
• 摩尔折射率: 102.894 cm^3
• 极化性: 37.797554 Å^3
• 极化表面积: 115.43 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