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

• ChemBase编号: 222887
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)N
• InChI: InChI=1S/C19H23N5O3/c1-10(2)19(26)21-11-6-7-14-13(8-11)22-18(24(14)4)15-16(27-5)12(17(20)25)9-23(15)3/h6-10H,1-5H3,(H2,20,25)(H,21,26)
• InChIKey: SCMVANIBPCTBLC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278797
• PubChem CID: 45490546

理论计算性质

• Acid pKa: 12.872196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.869861
• LogD (pH = 7.4): 1.9052421
• Log P: 1.9057131
• 摩尔折射率: 114.1058 cm^3
• 极化性: 40.051804 Å^3
• 极化表面积: 104.17 Å^2
• 可自由旋转的化学键: 4
• 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