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

• ChemBase编号: 224706
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NC1CC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NC2CC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C20H25NO5/c1-11(5-9-16(22)21-13-6-7-13)4-8-14-18(23)17-15(10-26-20(17)24)12(2)19(14)25-3/h4,13,23H,5-10H2,1-3H3,(H,21,22)/b11-4+
• InChIKey: BKWONBYSXSRPSS-NYYWCZLTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280616
• PubChem CID: 52905224

理论计算性质

• Acid pKa: 9.75877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4098701
• LogD (pH = 7.4): 3.4080138
• Log P: 3.4098954
• 摩尔折射率: 99.1635 cm^3
• 极化性: 37.57995 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 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