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

• ChemBase编号: 225007
• 分子式: C23H29N3O5S
• 平均质量: 459.55846
• 单一同位素质量: 459.18279204
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1sc(nn1)C(C)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C(C)C)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H29N3O5S/c1-12(2)21-25-26-23(32-21)24-17(27)10-8-13(3)7-9-15-19(29-5)14(4)16-11-31-22(28)18(16)20(15)30-6/h7,12H,8-11H2,1-6H3,(H,24,26,27)/b13-7+
• InChIKey: FQNFQROYAYRAAU-NTUHNPAUSA-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-(propan-2-yl)-1,3,4-thiadiazol-2-yl]hex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280917
• PubChem CID: 52905567

理论计算性质

• Acid pKa: 10.442373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2836704
• LogD (pH = 7.4): 4.2833023
• Log P: 4.283676
• 摩尔折射率: 126.4396 cm^3
• 极化性: 46.691643 Å^3
• 极化表面积: 99.64 Å^2
• 可自由旋转的化学键: 9
• 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