1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine

• ChemBase编号: 569183
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(snc1c1ccccc1)N1CCN(C(=O)c2ncoc2CC)CC1
• Canonical SMILES: CCc1ocnc1C(=O)N1CCN(CC1)c1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c1-2-14-15(19-12-25-14)17(24)22-8-10-23(11-9-22)18-20-16(21-26-18)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3
• InChIKey: DSAZEHWXICTYLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.30314
• LogD (pH = 7.4): 3.3032408
• Log P: 3.303242
• 摩尔折射率: 111.3956 cm^3
• 极化性: 37.350086 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.96
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3