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

• ChemBase编号: 223095
• 分子式: C23H22ClN5O4
• 平均质量: 467.90488
• 单一同位素质量: 467.13603189
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)COc2c(Cl)cccc2)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)COc1ccccc1Cl)C)C(=O)N
• InChI: InChI=1S/C23H22ClN5O4/c1-28-11-14(22(25)31)21(32-3)20(28)23-27-16-10-13(8-9-17(16)29(23)2)26-19(30)12-33-18-7-5-4-6-15(18)24/h4-11H,12H2,1-3H3,(H2,25,31)(H,26,30)
• InChIKey: VEURNAKGPZJPAM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279005
• PubChem CID: 45490690

理论计算性质

• Acid pKa: 12.25936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7485688
• LogD (pH = 7.4): 2.7826815
• Log P: 2.7831392
• 摩尔折射率: 135.6713 cm^3
• 极化性: 48.539864 Å^3
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 6
• 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