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

• ChemBase编号: 222869
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)NCC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)NCC(C)C
• InChI: InChI=1S/C23H31N5O3/c1-13(2)11-24-23(30)16-12-27(5)19(20(16)31-7)21-26-17-10-15(25-22(29)14(3)4)8-9-18(17)28(21)6/h8-10,12-14H,11H2,1-7H3,(H,24,30)(H,25,29)
• InChIKey: NYXKQFHTPIADPF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278779
• PubChem CID: 45490534

理论计算性质

• Acid pKa: 13.183715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3378584
• LogD (pH = 7.4): 3.3732202
• Log P: 3.3736923
• 摩尔折射率: 132.7467 cm^3
• 极化性: 47.417576 Å^3
• 极化表面积: 90.18 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