1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 542335
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(C(=O)N2CCN(CC2)C2CCSCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C17H27N3O2S/c1-13(2)11-14-12-16(22-18-14)17(21)20-7-5-19(6-8-20)15-3-9-23-10-4-15/h12-13,15H,3-11H2,1-2H3
• InChIKey: IYAWBVKABHRZFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(thian-4-yl)piperazine
• 别名: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.006178707
• LogD (pH = 7.4): 1.5585037
• Log P: 1.8190583
• 摩尔折射率: 95.1205 cm^3
• 极化性: 36.156124 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.49
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4