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

• ChemBase编号: 405094
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: n1c(oc(c1CNC(=O)Cc1sccc1)C)c1ccc(NC(=O)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)Cc1cccs1)C
• InChI: InChI=1S/C27H27N3O4S/c1-18-24(17-28-26(32)16-23-4-3-15-35-23)30-27(34-18)20-8-10-21(11-9-20)29-25(31)14-7-19-5-12-22(33-2)13-6-19/h3-6,8-13,15H,7,14,16-17H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: RIHKQGSPAPLNNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.314055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2717195
• LogD (pH = 7.4): 4.2717237
• Log P: 4.2717247
• 摩尔折射率: 146.6746 cm^3
• 极化性: 52.157692 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.79
• LOG S: -7.21
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9