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

• ChemBase编号: 222953
• 分子式: C23H23N5O4
• 平均质量: 433.45982
• 单一同位素质量: 433.17500424
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccc(cc2)OC)c3)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccc(cc1)OC)C)C(=O)N
• InChI: InChI=1S/C23H23N5O4/c1-27-12-16(21(24)29)20(32-4)19(27)22-26-17-11-14(7-10-18(17)28(22)2)25-23(30)13-5-8-15(31-3)9-6-13/h5-12H,1-4H3,(H2,24,29)(H,25,30)
• InChIKey: KJXCKEHEFOROTE-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]-1-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 4-methoxy-5-[5-(4-methoxybenzamido)-1-methyl-1,3-benzodiazol-2-yl]-1-methylpyrrole-3-carboxamide

登记号

• PubChem SID: 164278863
• PubChem CID: 45490596

理论计算性质

• Acid pKa: 10.932113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3241432
• LogD (pH = 7.4): 2.3581197
• Log P: 2.358694
• 摩尔折射率: 132.0381 cm^3
• 极化性: 46.614334 Å^3
• 极化表面积: 113.4 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