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

• ChemBase编号: 746728
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: c1(C(=O)N2CCN(CCS(=O)(=O)C)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCN(CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C14H23N3O4S/c1-4-12-15-11(2)13(21-12)14(18)17-7-5-16(6-8-17)9-10-22(3,19)20/h4-10H2,1-3H3
• InChIKey: NCXGFMPKAPDJOJ-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-(2-methanesulfonylethyl)piperazine
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(2-methanesulfonylethyl)piperazine
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-[2-(methylsulfonyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4375355
• LogD (pH = 7.4): -1.3857877
• Log P: -1.3850864
• 摩尔折射率: 83.2933 cm^3
• 极化性: 32.48923 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.95
• LOG S: -1.25
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5