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

• ChemBase编号: 223047
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)N)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)N
• InChI: InChI=1S/C20H25N5O3/c1-6-28-17-13(18(21)26)10-24(4)16(17)19-23-14-9-12(22-20(27)11(2)3)7-8-15(14)25(19)5/h7-11H,6H2,1-5H3,(H2,21,26)(H,22,27)
• InChIKey: IXFWLQLTAQWGAT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278957
• PubChem CID: 45490657

理论计算性质

• Acid pKa: 12.870098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.226851
• LogD (pH = 7.4): 2.2620525
• Log P: 2.262521
• 摩尔折射率: 118.8544 cm^3
• 极化性: 41.892582 Å^3
• 极化表面积: 104.17 Å^2
• 可自由旋转的化学键: 5
• 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