N-(1H-1,3-benzodiazol-2-yl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide

• ChemBase编号: 216168
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)COc1cc2c(C(=O)CC(O2)(C)C)c(c1)O
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C20H19N3O5/c1-20(2)9-15(25)18-14(24)7-11(8-16(18)28-20)27-10-17(26)23-19-21-12-5-3-4-6-13(12)22-19/h3-8,24H,9-10H2,1-2H3,(H2,21,22,23,26)
• InChIKey: KJHKEGXJYXTKHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-yl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-yl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamide

登记号

• PubChem SID: 164272078
• PubChem CID: 8015894

理论计算性质

• Acid pKa: 9.300016
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.0797594
• LogD (pH = 7.4): 3.0751033
• Log P: 3.0802724
• 摩尔折射率: 101.3111 cm^3
• 极化性: 39.629906 Å^3
• 极化表面积: 113.54 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