N-{3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]phenyl}-4-methylbenzamide

• ChemBase编号: 373111
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1c(cc(o1)CCC(=O)Nc1cc(NC(=O)c2ccc(cc2)C)ccc1)O
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)c1ccc(cc1)C)CCc1onc(c1)O
• InChI: InChI=1S/C20H19N3O4/c1-13-5-7-14(8-6-13)20(26)22-16-4-2-3-15(11-16)21-18(24)10-9-17-12-19(25)23-27-17/h2-8,11-12H,9-10H2,1H3,(H,21,24)(H,22,26)(H,23,25)
• InChIKey: OKUXZLOOMGUZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]phenyl}-4-methylbenzamide
• IUPAC传统名: N-{3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]phenyl}-4-methylbenzamide
• 别名: N-(3-{[3-(3-hydroxyisoxazol-5-yl)propanoyl]amino}phenyl)-4-methylbenzamide

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): 3.3894289
• LogD (pH = 7.4): 2.1789064
• Log P: 3.514702
• 摩尔折射率: 104.5865 cm^3
• 极化性: 37.62599 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: 2.27
• LOG S: -3.81
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 6