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

• ChemBase编号: 222839
• 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)C)c(c(cn1C)C(=O)NCC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C)C)C(=O)NCC(C)C
• InChI: InChI=1S/C21H27N5O3/c1-12(2)10-22-21(28)15-11-25(4)18(19(15)29-6)20-24-16-9-14(23-13(3)27)7-8-17(16)26(20)5/h7-9,11-12H,10H2,1-6H3,(H,22,28)(H,23,27)
• InChIKey: UIHZNKCIYBMOKO-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-methoxy-1-methyl-N-(2-methylpropyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-(5-acetamido-1-methyl-1,3-benzodiazol-2-yl)-4-methoxy-1-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide

登记号

• PubChem SID: 164278749
• PubChem CID: 45490514

理论计算性质

• Acid pKa: 13.288881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.094033
• LogD (pH = 7.4): 2.129694
• Log P: 2.1301703
• 摩尔折射率: 123.5453 cm^3
• 极化性: 43.73381 Å^3
• 极化表面积: 90.18 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