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

• ChemBase编号: 509727
• 分子式: C14H13N3O2S2
• 平均质量: 319.40192
• 单一同位素质量: 319.04491867
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c(nco1)C
• Canonical SMILES: CN(C(=O)c1ocnc1C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C14H13N3O2S2/c1-9-12(19-8-15-9)14(18)17(2)6-10-7-21-13(16-10)11-4-3-5-20-11/h3-5,7-8H,6H2,1-2H3
• InChIKey: UXLPPVCRIKOZNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5311308
• LogD (pH = 7.4): 1.5311567
• Log P: 1.531157
• 摩尔折射率: 91.3985 cm^3
• 极化性: 30.99431 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: 1.2
• LOG S: -2.55
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4