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

• ChemBase编号: 785033
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c(cc(o1)CN1CCN(Cc2nc(sc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N4OS/c1-15-20-17(14-25-15)12-22-7-9-23(10-8-22)13-18-11-19(21-24-18)16-5-3-2-4-6-16/h2-6,11,14H,7-10,12-13H2,1H3
• InChIKey: MJCVYOHMLVFUBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0156345
• LogD (pH = 7.4): 2.4744298
• Log P: 2.667187
• 摩尔折射率: 100.474 cm^3
• 极化性: 39.761257 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.46
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5