2-acetyl-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]benzamide

• ChemBase编号: 613152
• 分子式: C28H26N4O4
• 平均质量: 482.53044
• 单一同位素质量: 482.19540533
• SMILES: n1c(oc(c1CNC(=O)c1c(C(=O)C)cccc1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1ccccc1C(=O)C)C)CCc1cccnc1
• InChI: InChI=1S/C28H26N4O4/c1-18(33)23-10-3-4-11-24(23)27(35)30-17-25-19(2)36-28(32-25)21-8-5-9-22(15-21)31-26(34)13-12-20-7-6-14-29-16-20/h3-11,14-16H,12-13,17H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: URIFVRWEDKOUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]benzamide
• IUPAC传统名: 2-acetyl-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]benzamide
• 别名: 2-acetyl-N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.567421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.784408
• LogD (pH = 7.4): 2.8750017
• Log P: 2.8763242
• 摩尔折射率: 147.516 cm^3
• 极化性: 51.76634 Å^3
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.5
• LOG S: -6.99
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 9