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

• ChemBase编号: 224962
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NC1CC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NC2CC2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C21H27NO5/c1-12(6-10-17(23)22-14-7-8-14)5-9-15-19(25-3)13(2)16-11-27-21(24)18(16)20(15)26-4/h5,14H,6-11H2,1-4H3,(H,22,23)/b12-5+
• InChIKey: IVKXOKUAZZSQIJ-LFYBBSHMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280872
• PubChem CID: 52905515

理论计算性质

• Acid pKa: 14.649879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.905788
• LogD (pH = 7.4): 2.9057894
• Log P: 2.9057894
• 摩尔折射率: 103.6458 cm^3
• 极化性: 39.486126 Å^3
• 极化表面积: 73.86 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