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

• ChemBase编号: 224916
• 分子式: C22H26N2O5S
• 平均质量: 430.51724
• 单一同位素质量: 430.15624294
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1ncc(s1)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ncc(s2)C)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H26N2O5S/c1-12(7-9-17(25)24-22-23-10-13(2)30-22)6-8-15-19(27-4)14(3)16-11-29-21(26)18(16)20(15)28-5/h6,10H,7-9,11H2,1-5H3,(H,23,24,25)/b12-6+
• InChIKey: CRMOCLFLAFPELQ-WUXMJOGZSA-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)-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)hex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)hex-4-enamide

登记号

• PubChem SID: 164280826
• PubChem CID: 52905459

理论计算性质

• Acid pKa: 10.873957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.446691
• LogD (pH = 7.4): 4.4465585
• Log P: 4.4466968
• 摩尔折射率: 117.731 cm^3
• 极化性: 43.856384 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