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

• ChemBase编号: 222999
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C
• InChI: InChI=1S/C20H25N5O3/c1-11(2)19(26)22-12-7-8-15-14(9-12)23-18(25(15)5)16-17(28-6)13(10-24(16)4)20(27)21-3/h7-11H,1-6H3,(H,21,27)(H,22,26)
• InChIKey: JADBMWOKESQDGB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278909
• PubChem CID: 45490628

理论计算性质

• Acid pKa: 13.126658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0935533
• LogD (pH = 7.4): 2.128917
• Log P: 2.1293893
• 摩尔折射率: 119.0025 cm^3
• 极化性: 41.892517 Å^3
• 极化表面积: 90.18 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