N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 761818
• 分子式: C14H15N3O2S2
• 平均质量: 321.4178
• 单一同位素质量: 321.06056874
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCC1(ON=C(C1)C)C
• Canonical SMILES: CC1=NOC(C1)(C)CNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C14H15N3O2S2/c1-9-6-14(2,19-17-9)8-15-12(18)10-7-21-13(16-10)11-4-3-5-20-11/h3-5,7H,6,8H2,1-2H3,(H,15,18)
• InChIKey: JUWJFSYKDHFRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.666671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4913821
• LogD (pH = 7.4): 2.4949586
• Log P: 2.4950044
• 摩尔折射率: 91.8395 cm^3
• 极化性: 31.706753 Å^3
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.18
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 4