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

• ChemBase编号: 222776
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)C)C
• InChI: InChI=1S/C18H21N5O3/c1-10(24)20-11-6-7-14-13(8-11)21-17(23(14)4)15-16(26-5)12(9-22(15)3)18(25)19-2/h6-9H,1-5H3,(H,19,25)(H,20,24)
• InChIKey: KBMUJQFDIUBIBI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278686
• PubChem CID: 45490466

理论计算性质

• Acid pKa: 13.217417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.849728
• LogD (pH = 7.4): 0.88539076
• Log P: 0.88586706
• 摩尔折射率: 109.8011 cm^3
• 极化性: 38.21143 Å^3
• 极化表面积: 90.18 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