N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 690147
• 分子式: C16H15N3OS
• 平均质量: 297.3748
• 单一同位素质量: 297.09358312
• SMILES: [nH]1c(C(=O)NCc2nc(sc2)C)ccc1c1ccccc1
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C16H15N3OS/c1-11-18-13(10-21-11)9-17-16(20)15-8-7-14(19-15)12-5-3-2-4-6-12/h2-8,10,19H,9H2,1H3,(H,17,20)
• InChIKey: ZXQHRBNWMYDGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
• 别名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.521402
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2014825
• LogD (pH = 7.4): 2.202461
• Log P: 2.2024765
• 摩尔折射率: 83.4226 cm^3
• 极化性: 32.775806 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.07
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4