1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazine

• ChemBase编号: 530927
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H23N5O2S/c1-10(2)15-17-11(3)14(24-15)16(22)21-7-5-20(6-8-21)9-13-18-12(4)23-19-13/h10H,5-9H2,1-4H3
• InChIKey: FPVCBFQABPIYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6179141
• LogD (pH = 7.4): 1.626081
• Log P: 1.6261861
• 摩尔折射率: 93.3861 cm^3
• 极化性: 34.715977 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.26
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4