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

• ChemBase编号: 223133
• 分子式: C24H25N5O4
• 平均质量: 447.4864
• 单一同位素质量: 447.19065431
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccc(cc2)OC)c3)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C24H25N5O4/c1-25-24(31)17-13-28(2)20(21(17)33-5)22-27-18-12-15(8-11-19(18)29(22)3)26-23(30)14-6-9-16(32-4)10-7-14/h6-13H,1-5H3,(H,25,31)(H,26,30)
• InChIKey: JTEFOJWZWXNHPV-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,1-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 4-methoxy-5-[5-(4-methoxybenzamido)-1-methyl-1,3-benzodiazol-2-yl]-N,1-dimethylpyrrole-3-carboxamide

登记号

• PubChem SID: 164279043
• PubChem CID: 45490717

理论计算性质

• Acid pKa: 10.934329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.547835
• LogD (pH = 7.4): 2.5817945
• Log P: 2.5823703
• 摩尔折射率: 136.9348 cm^3
• 极化性: 48.455063 Å^3
• 极化表面积: 99.41 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