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

• ChemBase编号: 222836
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CC2)c3)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)C1CC1)C
• InChI: InChI=1S/C20H23N5O3/c1-21-20(27)13-10-24(2)16(17(13)28-4)18-23-14-9-12(7-8-15(14)25(18)3)22-19(26)11-5-6-11/h7-11H,5-6H2,1-4H3,(H,21,27)(H,22,26)
• InChIKey: FATKNGRYLBEUCU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278746
• PubChem CID: 45490513

理论计算性质

• Acid pKa: 13.117392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6298513
• LogD (pH = 7.4): 1.6651913
• Log P: 1.6656632
• 摩尔折射率: 117.2003 cm^3
• 极化性: 41.16549 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