1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-4-(thiophen-3-ylmethyl)piperazine

• ChemBase编号: 778151
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCN(Cc2cscc2)CC1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C16H21N3O2S/c1-12(2)14-9-15(21-17-14)16(20)19-6-4-18(5-7-19)10-13-3-8-22-11-13/h3,8-9,11-12H,4-7,10H2,1-2H3
• InChIKey: IBUBFQMJIKAOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-4-(thiophen-3-ylmethyl)piperazine
• IUPAC传统名: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-4-(thiophen-3-ylmethyl)piperazine
• 别名: 1-[(3-isopropyl-5-isoxazolyl)carbonyl]-4-(3-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5249408
• LogD (pH = 7.4): 2.2575817
• Log P: 2.2827117
• 摩尔折射率: 87.8107 cm^3
• 极化性: 32.878468 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: 0.57
• LOG S: -2.02
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4