5-(5-cyclopentaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-ethoxy-1-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 222842
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CCCC2)c3)c(c(cn1C)C(=O)N)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CCCC1)C)C(=O)N
• InChI: InChI=1S/C22H27N5O3/c1-4-30-19-15(20(23)28)12-26(2)18(19)21-25-16-11-14(9-10-17(16)27(21)3)24-22(29)13-7-5-6-8-13/h9-13H,4-8H2,1-3H3,(H2,23,28)(H,24,29)
• InChIKey: QNSJQRMOJBAPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-cyclopentaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-ethoxy-1-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-(5-cyclopentaneamido-1-methyl-1,3-benzodiazol-2-yl)-4-ethoxy-1-methylpyrrole-3-carboxamide

登记号

• PubChem SID: 164278752
• PubChem CID: 45490515

理论计算性质

• Acid pKa: 12.864947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6522863
• LogD (pH = 7.4): 2.6874642
• Log P: 2.6879325
• 摩尔折射率: 126.2542 cm^3
• 极化性: 44.84711 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