5-(methoxymethyl)-N-(4-{5-methyl-4-[(3-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)thiophene-2-carboxamide

• ChemBase编号: 361964
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: n1c(oc(c1CNC(=O)CCc1ccccc1)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C27H27N3O4S/c1-18-23(16-28-25(31)15-8-19-6-4-3-5-7-19)30-27(34-18)20-9-11-21(12-10-20)29-26(32)24-14-13-22(35-24)17-33-2/h3-7,9-14H,8,15-17H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: ZMTIWEPMRJGKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(4-{5-methyl-4-[(3-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(4-{5-methyl-4-[(3-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[4-(5-methyl-4-{[(3-phenylpropanoyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.702441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4574413
• LogD (pH = 7.4): 4.457426
• Log P: 4.4574466
• 摩尔折射率: 147.5112 cm^3
• 极化性: 52.1697 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: 3.47
• LOG S: -7.17
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9