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

• ChemBase编号: 222844
• 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)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C24H25N5O4/c1-25-24(31)17-13-28(2)21(22(17)32-4)23-27-18-12-15(10-11-19(18)29(23)3)26-20(30)14-33-16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H,25,31)(H,26,30)
• InChIKey: UAZYDKNVVJSUFS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278754
• PubChem CID: 45490517

理论计算性质

• Acid pKa: 12.309785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.368216
• LogD (pH = 7.4): 2.4023116
• Log P: 2.4027708
• 摩尔折射率: 135.7632 cm^3
• 极化性: 48.481377 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