3-(2-methylpropyl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 613885
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1onc(n1)Cc1cccs1)C
• InChI: InChI=1S/C16H18N4O3S/c1-10(2)6-11-7-13(22-19-11)16(21)17-9-15-18-14(20-23-15)8-12-4-3-5-24-12/h3-5,7,10H,6,8-9H2,1-2H3,(H,17,21)
• InChIKey: VVVVUGTUYYFKKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.072937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8450382
• LogD (pH = 7.4): 2.8449557
• Log P: 2.8450398
• 摩尔折射率: 90.5125 cm^3
• 极化性: 33.12607 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.04
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7