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

• ChemBase编号: 222955
• 分子式: C23H24ClN5O4
• 平均质量: 469.92076
• 单一同位素质量: 469.15168195
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)COc2ccccc2)c(c(cn1C)C(=O)N)OC.Cl
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)COc1ccccc1)C)C(=O)N.Cl
• InChI: InChI=1S/C23H23N5O4.ClH/c1-27-12-16(22(24)30)21(31-3)20(27)23-26-17-11-14(9-10-18(17)28(23)2)25-19(29)13-32-15-7-5-4-6-8-15;/h4-12H,13H2,1-3H3,(H2,24,30)(H,25,29);1H
• InChIKey: IWUFYCUDKJTWAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278865
• PubChem CID: 52994285

理论计算性质

• Acid pKa: 12.260005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.144524
• LogD (pH = 7.4): 2.1786368
• Log P: 2.1790946
• 摩尔折射率: 130.8665 cm^3
• 极化性: 46.640594 Å^3
• 极化表面积: 113.4 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds