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

• ChemBase编号: 689498
• 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(c2oncc2)cc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)S(=O)(=O)c1ccc(s1)c1ccno1)C
• InChI: InChI=1S/C16H21N3O4S2/c1-11(2)10-18-8-9-19(12(3)16(18)20)25(21,22)15-5-4-14(24-15)13-6-7-17-23-13/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: BLRJCTZMGGEQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-[5-(1,2-oxazol-5-yl)thiophen-2-ylsulfonyl]piperazin-2-one
• 别名: 1-isobutyl-4-{[5-(5-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): 1.6614794
• LogD (pH = 7.4): 1.66148
• Log P: 1.66148
• 摩尔折射率: 94.4841 cm^3
• 极化性: 38.36678 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: 2.02
• LOG S: -3.72
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4