N-[2-(4-{[benzyl(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]thiophene-3-carboxamide

• ChemBase编号: 655120
• 分子式: C24H23N3O2S
• 平均质量: 417.52332
• 单一同位素质量: 417.15109799
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)C)c1c(NC(=O)c2cscc2)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NC(=O)c1cscc1)Cc1ccccc1
• InChI: InChI=1S/C24H23N3O2S/c1-17-22(15-27(2)14-18-8-4-3-5-9-18)26-24(29-17)20-10-6-7-11-21(20)25-23(28)19-12-13-30-16-19/h3-13,16H,14-15H2,1-2H3,(H,25,28)
• InChIKey: FBVWZVINLDNHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[benzyl(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]thiophene-3-carboxamide
• IUPAC传统名: N-[2-(4-{[benzyl(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]thiophene-3-carboxamide
• 别名: N-[2-(4-{[benzyl(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.9231205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8810518
• LogD (pH = 7.4): 4.4667606
• Log P: 4.759137
• 摩尔折射率: 132.2911 cm^3
• 极化性: 46.266888 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.94
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7