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

• ChemBase编号: 614984
• 分子式: C20H19N3O3S2
• 平均质量: 413.51316
• 单一同位素质量: 413.08678348
• SMILES: c1(nc(cs1)CNC(=O)C1ON=C(C1)Cc1ccc(cc1)OC)c1sccc1
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)C(=O)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C20H19N3O3S2/c1-25-16-6-4-13(5-7-16)9-14-10-17(26-23-14)19(24)21-11-15-12-28-20(22-15)18-3-2-8-27-18/h2-8,12,17H,9-11H2,1H3,(H,21,24)
• InChIKey: HNGYKFVRBLAZSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.630065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.479647
• LogD (pH = 7.4): 3.482027
• Log P: 3.4820597
• 摩尔折射率: 117.6633 cm^3
• 极化性: 42.14342 Å^3
• 极化表面积: 72.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.65
• 极化表面积: 72.81 Å^2
• 可自由旋转的化学键: 6