2-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]-N-[(3-methylphenyl)methyl]benzamide

• ChemBase编号: 770317
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)NCc2cc(ccc2)C)c(NC(=O)CCc2cc(no2)O)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)NCc1cccc(c1)C)CCc1onc(c1)O
• InChI: InChI=1S/C21H21N3O4/c1-14-5-4-6-15(11-14)13-22-21(27)17-7-2-3-8-18(17)23-19(25)10-9-16-12-20(26)24-28-16/h2-8,11-12H,9-10,13H2,1H3,(H,22,27)(H,23,25)(H,24,26)
• InChIKey: HIQKOGSUIDBXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]-N-[(3-methylphenyl)methyl]benzamide
• IUPAC传统名: 2-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]-N-[(3-methylphenyl)methyl]benzamide
• 别名: 2-{[3-(3-hydroxyisoxazol-5-yl)propanoyl]amino}-N-(3-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 5.9695067
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.7463334
• LogD (pH = 7.4): 2.535809
• Log P: 3.8716068
• 摩尔折射率: 107.6407 cm^3
• 极化性: 39.283424 Å^3
• 极化表面积: 104.46 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: 3
• Log P: 3.05
• LOG S: -4.57
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 7