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

• ChemBase编号: 646984
• 分子式: C26H25N3O3S
• 平均质量: 459.56
• 单一同位素质量: 459.16166268
• SMILES: n1c(oc(c1CNC(=O)CCc1sccc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1)CCc1cccs1
• InChI: InChI=1S/C26H25N3O3S/c1-18-23(17-27-24(30)14-13-22-8-5-15-33-22)29-26(32-18)20-9-11-21(12-10-20)28-25(31)16-19-6-3-2-4-7-19/h2-12,15H,13-14,16-17H2,1H3,(H,27,30)(H,28,31)
• InChIKey: FPVMINAGMNSQPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.405746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.429391
• LogD (pH = 7.4): 4.429395
• Log P: 4.4293957
• 摩尔折射率: 140.3654 cm^3
• 极化性: 49.63393 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.64
• LOG S: -7.28
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 9