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

• ChemBase编号: 646151
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: c1(C(=O)N2CCN(CC2)C2CCSCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H25N3O2S/c1-3-14-17-12(2)15(21-14)16(20)19-8-6-18(7-9-19)13-4-10-22-11-5-13/h13H,3-11H2,1-2H3
• InChIKey: JVMDPKOKKVTXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(thian-4-yl)piperazine
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-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): -1.0855291
• LogD (pH = 7.4): 0.4978866
• Log P: 0.7878813
• 摩尔折射率: 89.679 cm^3
• 极化性: 34.243443 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.88
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3