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

• ChemBase编号: 387235
• 分子式: C22H21N3O4S
• 平均质量: 423.48484
• 单一同位素质量: 423.12527717
• SMILES: n1c(oc(c1CNC(=O)C#CC)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C#CC
• InChI: InChI=1S/C22H21N3O4S/c1-4-5-20(26)23-12-18-14(2)29-22(25-18)15-6-8-16(9-7-15)24-21(27)19-11-10-17(30-19)13-28-3/h6-11H,12-13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: ZZJSIWQHESUOTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.689414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4202783
• LogD (pH = 7.4): 3.4202623
• Log P: 3.4202836
• 摩尔折射率: 126.8294 cm^3
• 极化性: 43.349068 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -6.62
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7