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

• ChemBase编号: 391323
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(onc(c1)C)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O/c1-15-12-19(23-20-15)14-21-8-10-22(11-9-21)18-7-6-16-4-2-3-5-17(16)13-18/h2-5,12,18H,6-11,13-14H2,1H3
• InChIKey: QESJAIGANNJWCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06102558
• LogD (pH = 7.4): 1.7036308
• Log P: 2.7350373
• 摩尔折射率: 93.5102 cm^3
• 极化性: 35.68282 Å^3
• 极化表面积: 32.51 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: 1.81
• LOG S: -2.01
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3