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

• ChemBase编号: 224967
• 分子式: C23H31NO5
• 平均质量: 401.49594
• 单一同位素质量: 401.2202231
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NC1CCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NC2CCCC2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H31NO5/c1-14(10-12-19(25)24-16-7-5-6-8-16)9-11-17-21(27-3)15(2)18-13-29-23(26)20(18)22(17)28-4/h9,16H,5-8,10-13H2,1-4H3,(H,24,25)/b14-9+
• InChIKey: WKFARDJTXMZADP-NTEUORMPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280877
• PubChem CID: 52905521

理论计算性质

• Acid pKa: 14.733763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7949204
• LogD (pH = 7.4): 3.7949266
• Log P: 3.794927
• 摩尔折射率: 112.8478 cm^3
• 极化性: 43.160828 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