5-(5-acetamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-ethoxy-N,1-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 222811
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)NC)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C)C)C(=O)NC
• InChI: InChI=1S/C19H23N5O3/c1-6-27-17-13(19(26)20-3)10-23(4)16(17)18-22-14-9-12(21-11(2)25)7-8-15(14)24(18)5/h7-10H,6H2,1-5H3,(H,20,26)(H,21,25)
• InChIKey: SOSIPGMWAWZUKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278721
• PubChem CID: 45490492

理论计算性质

• Acid pKa: 13.215403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2067194
• LogD (pH = 7.4): 1.2422012
• Log P: 1.2426751
• 摩尔折射率: 114.5497 cm^3
• 极化性: 40.05168 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