4-ethoxy-1-methyl-5-[1-methyl-5-(2-phenoxyacetamido)-1H-1,3-benzodiazol-2-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 222878
• 分子式: C24H25N5O4
• 平均质量: 447.4864
• 单一同位素质量: 447.19065431
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)COc2ccccc2)c(c(cn1C)C(=O)N)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)COc1ccccc1)C)C(=O)N
• InChI: InChI=1S/C24H25N5O4/c1-4-32-22-17(23(25)31)13-28(2)21(22)24-27-18-12-15(10-11-19(18)29(24)3)26-20(30)14-33-16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3,(H2,25,31)(H,26,30)
• InChIKey: OPYHBUYUOYUERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-1-methyl-5-[1-methyl-5-(2-phenoxyacetamido)-1H-1,3-benzodiazol-2-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 4-ethoxy-1-methyl-5-[1-methyl-5-(2-phenoxyacetamido)-1,3-benzodiazol-2-yl]pyrrole-3-carboxamide

登记号

• PubChem SID: 164278788
• PubChem CID: 45490538

理论计算性质

• Acid pKa: 12.259492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.501508
• LogD (pH = 7.4): 2.5354471
• Log P: 2.5359025
• 摩尔折射率: 135.6151 cm^3
• 极化性: 48.481445 Å^3
• 极化表面积: 113.4 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