(4E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase编号: 224575
• 分子式: C22H25N3O5S
• 平均质量: 443.516
• 单一同位素质量: 443.15149192
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)C1CC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C2CC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H25N3O5S/c1-11(5-9-16(26)23-22-25-24-20(31-22)13-6-7-13)4-8-14-18(27)17-15(10-30-21(17)28)12(2)19(14)29-3/h4,13,27H,5-10H2,1-3H3,(H,23,25,26)/b11-4+
• InChIKey: UJOCDGPCTUYAFG-NYYWCZLTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280485
• PubChem CID: 52905109

理论计算性质

• Acid pKa: 9.6763735
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.324027
• LogD (pH = 7.4): 4.3217974
• Log P: 4.324056
• 摩尔折射率: 120.1551 cm^3
• 极化性: 44.07692 Å^3
• 极化表面积: 110.64 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