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

• ChemBase编号: 572748
• 分子式: C16H17N3O2S2
• 平均质量: 347.45508
• 单一同位素质量: 347.0762188
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H17N3O2S2/c1-3-5-13-12(8-17-21-13)16(20)19(2)9-11-10-23-15(18-11)14-6-4-7-22-14/h4,6-8,10H,3,5,9H2,1-2H3
• InChIKey: KUKYOFRQQRKDMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0690656
• LogD (pH = 7.4): 3.0690918
• Log P: 3.069092
• 摩尔折射率: 101.9368 cm^3
• 极化性: 34.653748 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.63
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6