(3E)-N-{4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}-3-{[2-(4-methoxyphenyl)acetamido]imino}butanamide

• ChemBase编号: 188650
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: c12c(c3c(o1)cccc3)cc(c(c2)NC(=O)C/C(=N/NC(=O)Cc1ccc(cc1)OC)/C)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)N/N=C(/CC(=O)Nc1cc2oc3c(c2cc1OC)cccc3)\C
• InChI: InChI=1S/C26H25N3O5/c1-16(28-29-26(31)13-17-8-10-18(32-2)11-9-17)12-25(30)27-21-15-23-20(14-24(21)33-3)19-6-4-5-7-22(19)34-23/h4-11,14-15H,12-13H2,1-3H3,(H,27,30)(H,29,31)/b28-16+
• InChIKey: JCWFNZIXKOJINL-LQKURTRISA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}-3-{[2-(4-methoxyphenyl)acetamido]imino}butanamide
• IUPAC传统名: (3E)-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}-3-{[2-(4-methoxyphenyl)acetamido]imino}butanamide

登记号

• PubChem SID: 164244560
• PubChem CID: 9592578

理论计算性质

• Acid pKa: 11.530811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5529978
• LogD (pH = 7.4): 3.5529912
• Log P: 3.553021
• 摩尔折射率: 128.5563 cm^3
• 极化性: 51.03153 Å^3
• 极化表面积: 102.16 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