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

• ChemBase编号: 492212
• 分子式: C24H21N3O3S
• 平均质量: 431.50684
• 单一同位素质量: 431.13036255
• SMILES: n1c(oc(c1CNC(=O)Cc1cscc1)C)c1cc(NC(=O)c2ccccc2)ccc1
• Canonical SMILES: O=C(Cc1ccsc1)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C24H21N3O3S/c1-16-21(14-25-22(28)12-17-10-11-31-15-17)27-24(30-16)19-8-5-9-20(13-19)26-23(29)18-6-3-2-4-7-18/h2-11,13,15H,12,14H2,1H3,(H,25,28)(H,26,29)
• InChIKey: KTTRWSQZEVQWPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.165162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.872218
• LogD (pH = 7.4): 3.8722215
• Log P: 3.8722222
• 摩尔折射率: 131.7749 cm^3
• 极化性: 45.92885 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -6.48
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7