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

• ChemBase编号: 859091
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: c1(nc(c(o1)C)CNC(=O)CCn1nc(cc1)C)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C25H25N5O3/c1-17-12-14-30(29-17)15-13-23(31)26-16-22-18(2)33-25(28-22)20-10-6-7-11-21(20)27-24(32)19-8-4-3-5-9-19/h3-12,14H,13,15-16H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: CFLXEAACAKGJQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.105515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7271802
• LogD (pH = 7.4): 2.7282438
• Log P: 2.7282584
• 摩尔折射率: 147.6404 cm^3
• 极化性: 47.695686 Å^3
• 极化表面积: 102.05 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: 6
• 质子供体: 2
• Log P: 1.33
• LOG S: -6.03
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 8