1-(5-propyl-1,2-oxazole-3-carbonyl)-4-(thian-4-yl)piperazine

• ChemBase编号: 381114
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: c1(noc(c1)CCC)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H25N3O2S/c1-2-3-14-12-15(17-21-14)16(20)19-8-6-18(7-9-19)13-4-10-22-11-5-13/h12-13H,2-11H2,1H3
• InChIKey: AKCAKNATOLBMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propyl-1,2-oxazole-3-carbonyl)-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(5-propyl-1,2-oxazole-3-carbonyl)-4-(thian-4-yl)piperazine
• 别名: 1-[(5-propylisoxazol-3-yl)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): -0.06374487
• LogD (pH = 7.4): 1.5565002
• Log P: 1.8880662
• 摩尔折射率: 90.7777 cm^3
• 极化性: 34.321686 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: 0.82
• LOG S: -2.26
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4