N-(2,6-dimethylphenyl)-3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]benzamide

• ChemBase编号: 495613
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: N(C(=O)c1cc(NC(=O)CCc2cc(no2)O)ccc1)c1c(cccc1C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)Nc1c(C)cccc1C)CCc1onc(c1)O
• InChI: InChI=1S/C21H21N3O4/c1-13-5-3-6-14(2)20(13)23-21(27)15-7-4-8-16(11-15)22-18(25)10-9-17-12-19(26)24-28-17/h3-8,11-12H,9-10H2,1-2H3,(H,22,25)(H,23,27)(H,24,26)
• InChIKey: RAXQXDQIRWSEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]benzamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]benzamide
• 别名: N-(2,6-dimethylphenyl)-3-{[3-(3-hydroxyisoxazol-5-yl)propanoyl]amino}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): 3.9028502
• LogD (pH = 7.4): 2.6923277
• Log P: 4.0281234
• 摩尔折射率: 109.6277 cm^3
• 极化性: 39.387688 Å^3
• 极化表面积: 104.46 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: 5
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.48
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 6