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

• ChemBase编号: 223072
• 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)N)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CC1)C)C(=O)N
• InChI: InChI=1S/C20H23N5O3/c1-4-28-17-13(18(21)26)10-24(2)16(17)19-23-14-9-12(7-8-15(14)25(19)3)22-20(27)11-5-6-11/h7-11H,4-6H2,1-3H3,(H2,21,26)(H,22,27)
• InChIKey: VFVCBWKZDNEJBG-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-ethoxy-1-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-(5-cyclopropaneamido-1-methyl-1,3-benzodiazol-2-yl)-4-ethoxy-1-methylpyrrole-3-carboxamide

登记号

• PubChem SID: 164278982
• PubChem CID: 45490674

理论计算性质

• Acid pKa: 12.864941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7631489
• LogD (pH = 7.4): 1.798327
• Log P: 1.7987952
• 摩尔折射率: 117.0522 cm^3
• 极化性: 41.165554 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