1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine

• ChemBase编号: 766724
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(C(=O)N2CCN(S(=O)(=O)c3ccc(cc3)C)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H21N3O4S/c1-13-2-6-15(7-3-13)26(23,24)21-10-8-20(9-11-21)18(22)16-17(14-4-5-14)25-12-19-16/h2-3,6-7,12,14H,4-5,8-11H2,1H3
• InChIKey: CXCMCEBWAWQNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-[(4-methylphenyl)sulfonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4193108
• LogD (pH = 7.4): 1.4193108
• Log P: 1.4193108
• 摩尔折射率: 96.7228 cm^3
• 极化性: 37.220356 Å^3
• 极化表面积: 83.72 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.82
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3