2-(3-methyl-1,2-oxazol-5-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 313965
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(N1CCN(Cc2cc(ccc2)C)CC1)Cc1onc(c1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H23N3O2/c1-14-4-3-5-16(10-14)13-20-6-8-21(9-7-20)18(22)12-17-11-15(2)19-23-17/h3-5,10-11H,6-9,12-13H2,1-2H3
• InChIKey: AMWGXSFSCIBKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 1-(3-methylbenzyl)-4-[(3-methyl-5-isoxazolyl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20645328
• LogD (pH = 7.4): 1.595636
• Log P: 1.7523344
• 摩尔折射率: 90.5961 cm^3
• 极化性: 34.322556 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.65
• LOG S: -2.9
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4