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

• ChemBase编号: 684086
• 分子式: C23H22N4O2S
• 平均质量: 418.51138
• 单一同位素质量: 418.14634696
• SMILES: c1(nc(c(o1)C)CN(Cc1ncccc1)C)c1c(NC(=O)c2cscc2)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NC(=O)c1cscc1)Cc1ccccn1
• InChI: InChI=1S/C23H22N4O2S/c1-16-21(14-27(2)13-18-7-5-6-11-24-18)26-23(29-16)19-8-3-4-9-20(19)25-22(28)17-10-12-30-15-17/h3-12,15H,13-14H2,1-2H3,(H,25,28)
• InChIKey: GMWCOTOOCBVKDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.923109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0228665
• LogD (pH = 7.4): 3.606886
• Log P: 3.6229367
• 摩尔折射率: 129.612 cm^3
• 极化性: 45.364815 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.62
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7