3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 857306
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C17H27N3O2S/c1-13-16(14(2)22-18-13)3-4-17(21)20-9-7-19(8-10-20)15-5-11-23-12-6-15/h15H,3-12H2,1-2H3
• InChIKey: LLHCOFMNKTYDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-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): -1.2837474
• LogD (pH = 7.4): 0.4671447
• Log P: 1.091229
• 摩尔折射率: 95.2686 cm^3
• 极化性: 36.28248 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: 1.71
• LOG S: -3.12
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4