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

• ChemBase编号: 223042
• 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(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccc(cc1)OC)C)C(=O)N(C)C
• InChI: InChI=1S/C25H27N5O4/c1-28(2)25(32)18-14-29(3)21(22(18)34-6)23-27-19-13-16(9-12-20(19)30(23)4)26-24(31)15-7-10-17(33-5)11-8-15/h7-14H,1-6H3,(H,26,31)
• InChIKey: MVJWLQXNDYWLDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278952
• PubChem CID: 45490653

理论计算性质

• Acid pKa: 10.936025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.771527
• LogD (pH = 7.4): 2.8054712
• Log P: 2.8060462
• 摩尔折射率: 141.8315 cm^3
• 极化性: 50.2962 Å^3
• 极化表面积: 90.62 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