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

• ChemBase编号: 223086
• 分子式: C23H22ClN5O3
• 平均质量: 451.90548
• 单一同位素质量: 451.14111727
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccc(cc2)Cl)c3)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H22ClN5O3/c1-25-23(31)16-12-28(2)19(20(16)32-4)21-27-17-11-15(9-10-18(17)29(21)3)26-22(30)13-5-7-14(24)8-6-13/h5-12H,1-4H3,(H,25,31)(H,26,30)
• InChIKey: BHIQJIILJVOOSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(4-chlorobenzamido)-1-methyl-1H-1,3-benzodiazol-2-yl]-4-methoxy-N,1-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-[5-(4-chlorobenzamido)-1-methyl-1,3-benzodiazol-2-yl]-4-methoxy-N,1-dimethylpyrrole-3-carboxamide

登记号

• PubChem SID: 164278996
• PubChem CID: 45490682

理论计算性质

• Acid pKa: 10.715293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.309555
• LogD (pH = 7.4): 3.3434305
• Log P: 3.3440862
• 摩尔折射率: 135.2764 cm^3
• 极化性: 47.809467 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 4
• 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