3-methyl-1-(2-methylpropyl)-4-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}piperazin-2-one

• ChemBase编号: 557147
• 分子式: C16H21N3O4S2
• 平均质量: 383.48564
• 单一同位素质量: 383.09734817
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)CC(C)C)C)c1sc(c2nocc2)cc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)S(=O)(=O)c1ccc(s1)c1ccon1)C
• InChI: InChI=1S/C16H21N3O4S2/c1-11(2)10-18-7-8-19(12(3)16(18)20)25(21,22)15-5-4-14(24-15)13-6-9-23-17-13/h4-6,9,11-12H,7-8,10H2,1-3H3
• InChIKey: KRUKVXZIOFTZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-[5-(1,2-oxazol-3-yl)thiophen-2-ylsulfonyl]piperazin-2-one
• 别名: 1-isobutyl-4-{[5-(3-isoxazolyl)-2-thienyl]sulfonyl}-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.175999
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.127329
• LogD (pH = 7.4): 2.127329
• Log P: 2.127329
• 摩尔折射率: 94.2346 cm^3
• 极化性: 38.362938 Å^3
• 极化表面积: 83.72 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.46
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4