4-methoxy-5-{5-[2-(2-methoxyphenoxy)acetamido]-1-methyl-1H-1,3-benzodiazol-2-yl}-1-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 222831
• 分子式: C24H25N5O5
• 平均质量: 463.4858
• 单一同位素质量: 463.18556893
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)COc2c(OC)cccc2)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)COc1ccccc1OC)C)C(=O)N
• InChI: InChI=1S/C24H25N5O5/c1-28-12-15(23(25)31)22(33-4)21(28)24-27-16-11-14(9-10-17(16)29(24)2)26-20(30)13-34-19-8-6-5-7-18(19)32-3/h5-12H,13H2,1-4H3,(H2,25,31)(H,26,30)
• InChIKey: ZVXINPKBKODRPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-5-{5-[2-(2-methoxyphenoxy)acetamido]-1-methyl-1H-1,3-benzodiazol-2-yl}-1-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 4-methoxy-5-{5-[2-(2-methoxyphenoxy)acetamido]-1-methyl-1,3-benzodiazol-2-yl}-1-methylpyrrole-3-carboxamide

登记号

• PubChem SID: 164278741
• PubChem CID: 45490508

理论计算性质

• Acid pKa: 12.258833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9868529
• LogD (pH = 7.4): 2.0209653
• Log P: 2.0214233
• 摩尔折射率: 137.3297 cm^3
• 极化性: 49.166363 Å^3
• 极化表面积: 122.63 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