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

• ChemBase编号: 633673
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-15-12-19(25-21-15)14-20(24)23-10-8-22(9-11-23)18-7-6-16-4-2-3-5-17(16)13-18/h2-5,12,18H,6-11,13-14H2,1H3
• InChIKey: QXJVYEJMNOYFRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0978817
• LogD (pH = 7.4): 1.6039501
• Log P: 2.0717986
• 摩尔折射率: 97.8907 cm^3
• 极化性: 37.201595 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.57
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3