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

• ChemBase编号: 224945
• 分子式: C22H31NO6
• 平均质量: 405.48464
• 单一同位素质量: 405.21513772
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCCCOC)\C)OC)C)COC2=O
• Canonical SMILES: COCCCNC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C22H31NO6/c1-14(8-10-18(24)23-11-6-12-26-3)7-9-16-20(27-4)15(2)17-13-29-22(25)19(17)21(16)28-5/h7H,6,8-13H2,1-5H3,(H,23,24)/b14-7+
• InChIKey: MLGYVUPBVUFPJI-VGOFMYFVSA-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)-N-(3-methoxypropyl)-4-methylhex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(3-methoxypropyl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280855
• PubChem CID: 52905498

理论计算性质

• Acid pKa: 14.772391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.453207
• LogD (pH = 7.4): 2.4532092
• Log P: 2.4532092
• 摩尔折射率: 112.3435 cm^3
• 极化性: 42.75777 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 11
• 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