N-[2-(5-methyl-4-{[2-(pyridin-2-ylsulfanyl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide

• ChemBase编号: 477366
• 分子式: C23H24N4O3S
• 平均质量: 436.52666
• 单一同位素质量: 436.15691165
• SMILES: c1(nc(c(o1)C)CNC(=O)CSc1ncccc1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(CSc1ccccn1)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C23H24N4O3S/c1-15-19(13-25-20(28)14-31-21-11-4-5-12-24-21)27-23(30-15)17-9-2-3-10-18(17)26-22(29)16-7-6-8-16/h2-5,9-12,16H,6-8,13-14H2,1H3,(H,25,28)(H,26,29)
• InChIKey: RYCPLFSELGUZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-4-{[2-(pyridin-2-ylsulfanyl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide
• IUPAC传统名: N-[2-(5-methyl-4-{[2-(pyridin-2-ylsulfanyl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide
• 别名: N-{2-[5-methyl-4-({[(2-pyridinylthio)acetyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.515902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.993023
• LogD (pH = 7.4): 2.995835
• Log P: 2.9958742
• 摩尔折射率: 131.8389 cm^3
• 极化性: 46.51892 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -5.63
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8