(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-(dimethyl-1,3-thiazol-2-yl)-4-methylhex-4-enamide

• ChemBase编号: 224939
• 分子式: C23H28N2O5S
• 平均质量: 444.54382
• 单一同位素质量: 444.17189301
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1nc(c(s1)C)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2sc(c(n2)C)C)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H28N2O5S/c1-12(8-10-18(26)25-23-24-14(3)15(4)31-23)7-9-16-20(28-5)13(2)17-11-30-22(27)19(17)21(16)29-6/h7H,8-11H2,1-6H3,(H,24,25,26)/b12-7+
• InChIKey: MVWKIEITVGCDOT-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-(dimethyl-1,3-thiazol-2-yl)-4-methylhex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(dimethyl-1,3-thiazol-2-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280849
• PubChem CID: 52905492

理论计算性质

• Acid pKa: 10.8737135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5780625
• LogD (pH = 7.4): 4.5779285
• Log P: 4.5780673
• 摩尔折射率: 122.3225 cm^3
• 极化性: 45.608418 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 8
• 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