1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine

• ChemBase编号: 645236
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCNCC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCNCC1
• InChI: InChI=1S/C16H21N3OS/c1-12-15(11-19-9-7-17-8-10-19)18-16(20-12)13-3-5-14(21-2)6-4-13/h3-6,17H,7-11H2,1-2H3
• InChIKey: YZPQMSPAYNBKJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• IUPAC传统名: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• 别名: 1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8691967
• LogD (pH = 7.4): 0.44610187
• Log P: 2.2546263
• 摩尔折射率: 98.5535 cm^3
• 极化性: 34.77204 Å^3
• 极化表面积: 41.3 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: 1
• Log P: 2.8
• LOG S: -2.8
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4