N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}acetamide

• ChemBase编号: 223084
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)N1CCCC1)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N5O3/c1-13(27)22-14-7-8-17-16(11-14)23-20(25(17)3)18-19(29-4)15(12-24(18)2)21(28)26-9-5-6-10-26/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,22,27)
• InChIKey: LQYDRECXQAJURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}acetamide
• IUPAC传统名: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}acetamide

登记号

• PubChem SID: 164278994
• PubChem CID: 45490681

理论计算性质

• Acid pKa: 13.816134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4792217
• LogD (pH = 7.4): 1.514865
• Log P: 1.5153406
• 摩尔折射率: 122.2388 cm^3
• 极化性: 43.005913 Å^3
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 3
• 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