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

• ChemBase编号: 216891
• 分子式: C17H18N2O5S
• 平均质量: 362.40022
• 单一同位素质量: 362.09364269
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1ncc(s1)C)(C)C
• Canonical SMILES: O=C(Nc1ncc(s1)C)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C17H18N2O5S/c1-9-7-18-16(25-9)19-14(22)8-23-10-4-11(20)15-12(21)6-17(2,3)24-13(15)5-10/h4-5,7,20H,6,8H2,1-3H3,(H,18,19,22)
• InChIKey: KTLNNXVRNXHFBW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272801
• PubChem CID: 8016411

理论计算性质

• Acid pKa: 9.794228
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.098642
• LogD (pH = 7.4): 3.0969446
• Log P: 3.0986676
• 摩尔折射率: 92.6653 cm^3
• 极化性: 34.961536 Å^3
• 极化表面积: 97.75 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