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

• ChemBase编号: 222939
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccc(cc2)OC)c3)c(c(cn1C)C(=O)N)OCCC
• Canonical SMILES: CCCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccc(cc1)OC)C)C(=O)N
• InChI: InChI=1S/C25H27N5O4/c1-5-12-34-22-18(23(26)31)14-29(2)21(22)24-28-19-13-16(8-11-20(19)30(24)3)27-25(32)15-6-9-17(33-4)10-7-15/h6-11,13-14H,5,12H2,1-4H3,(H2,26,31)(H,27,32)
• InChIKey: HTNZRLRFQQJONS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278849
• PubChem CID: 45490583

理论计算性质

• Acid pKa: 10.932079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.203664
• LogD (pH = 7.4): 3.2374527
• Log P: 3.2380245
• 摩尔折射率: 141.3107 cm^3
• 极化性: 50.296368 Å^3
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 7
• 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