5-cyclopropyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 574485
• 分子式: C16H15N3O2S2
• 平均质量: 345.4392
• 单一同位素质量: 345.06056874
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c(C2CC2)ocn1
• Canonical SMILES: CN(C(=O)c1ncoc1C1CC1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H15N3O2S2/c1-19(16(20)13-14(10-4-5-10)21-9-17-13)7-11-8-23-15(18-11)12-3-2-6-22-12/h2-3,6,8-10H,4-5,7H2,1H3
• InChIKey: VDCWTCMNPWAFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4889407
• LogD (pH = 7.4): 2.4889662
• Log P: 2.4889667
• 摩尔折射率: 98.9006 cm^3
• 极化性: 33.93911 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.25
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5