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

• ChemBase编号: 364795
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(nc(c(o1)C)CNC(=O)C(C)C)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(C(C)C)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-14(2)20(26)23-13-19-15(3)28-22(25-19)17-11-7-8-12-18(17)24-21(27)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: LPCVRLQJZVTWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-methyl-4-[(2-methylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)benzamide
• IUPAC传统名: N-(2-{5-methyl-4-[(2-methylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)benzamide
• 别名: N-(2-{4-[(isobutyrylamino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.117882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5009594
• LogD (pH = 7.4): 3.5009618
• Log P: 3.5009627
• 摩尔折射率: 119.1486 cm^3
• 极化性: 41.37052 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -4.84
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5