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

• ChemBase编号: 223044
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CC(C)C)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)CC(C)C)C)C(=O)N
• InChI: InChI=1S/C20H25N5O3/c1-11(2)8-16(26)22-12-6-7-15-14(9-12)23-20(25(15)4)17-18(28-5)13(19(21)27)10-24(17)3/h6-7,9-11H,8H2,1-5H3,(H2,21,27)(H,22,26)
• InChIKey: MUKSYFIKDQQGRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278954
• PubChem CID: 45490654

理论计算性质

• Acid pKa: 12.894976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.058332
• LogD (pH = 7.4): 2.0938418
• Log P: 2.0943146
• 摩尔折射率: 118.6809 cm^3
• 极化性: 41.89263 Å^3
• 极化表面积: 104.17 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