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

• ChemBase编号: 217792
• 分子式: C18H19N5O5
• 平均质量: 385.37396
• 单一同位素质量: 385.13861873
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1nnn[nH]1
• Canonical SMILES: O=C(Nc1nnn[nH]1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C18H19N5O5/c1-9-6-14(25)27-16-10-4-5-18(2,3)28-11(10)7-12(15(9)16)26-8-13(24)19-17-20-22-23-21-17/h6-7H,4-5,8H2,1-3H3,(H2,19,20,21,22,23,24)
• InChIKey: SWWFIMDLXLKLFQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273702
• PubChem CID: 16407787

理论计算性质

• Acid pKa: 2.895184
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.23055165
• LogD (pH = 7.4): 0.19011556
• Log P: 1.8013456
• 摩尔折射率: 101.8204 cm^3
• 极化性: 36.982445 Å^3
• 极化表面积: 128.32 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