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

• ChemBase编号: 709566
• 分子式: C15H15N3O2S2
• 平均质量: 333.4285
• 单一同位素质量: 333.06056874
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: O=C(N(Cc1c(C)noc1C)C)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H15N3O2S2/c1-9-11(10(2)20-17-9)7-18(3)15(19)12-8-22-14(16-12)13-5-4-6-21-13/h4-6,8H,7H2,1-3H3
• InChIKey: QURRQOPANFIUPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.537707
• LogD (pH = 7.4): 2.537749
• Log P: 2.5377495
• 摩尔折射率: 97.5535 cm^3
• 极化性: 32.75463 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.62
• LOG S: -3.02
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4