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

• ChemBase编号: 223014
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CC(C)C)c(c(cn1C)C(=O)N)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)CC(C)C)C)C(=O)N
• InChI: InChI=1S/C21H27N5O3/c1-6-29-19-14(20(22)28)11-25(4)18(19)21-24-15-10-13(7-8-16(15)26(21)5)23-17(27)9-12(2)3/h7-8,10-12H,6,9H2,1-5H3,(H2,22,28)(H,23,27)
• InChIKey: ABEYWQPHSAYNOB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278924
• PubChem CID: 45490637

理论计算性质

• Acid pKa: 12.892765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4153228
• LogD (pH = 7.4): 2.4506524
• Log P: 2.4511225
• 摩尔折射率: 123.4295 cm^3
• 极化性: 43.733883 Å^3
• 极化表面积: 104.17 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