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

• ChemBase编号: 222860
• 分子式: C24H24ClN5O4
• 平均质量: 481.93146
• 单一同位素质量: 481.15168195
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)COc2c(Cl)cccc2)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)COc1ccccc1Cl)C
• InChI: InChI=1S/C24H24ClN5O4/c1-26-24(32)15-12-29(2)21(22(15)33-4)23-28-17-11-14(9-10-18(17)30(23)3)27-20(31)13-34-19-8-6-5-7-16(19)25/h5-12H,13H2,1-4H3,(H,26,32)(H,27,31)
• InChIKey: FCXDIYXOPIAACF-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-N,1-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-{5-[2-(2-chlorophenoxy)acetamido]-1-methyl-1,3-benzodiazol-2-yl}-4-methoxy-N,1-dimethylpyrrole-3-carboxamide

登记号

• PubChem SID: 164278770
• PubChem CID: 45490527

理论计算性质

• Acid pKa: 12.309062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9722607
• LogD (pH = 7.4): 3.0063562
• Log P: 3.0068154
• 摩尔折射率: 140.568 cm^3
• 极化性: 50.37759 Å^3
• 极化表面积: 99.41 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