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

• ChemBase编号: 349577
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(CC(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)nonc1C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Cc1nonc1C
• InChI: InChI=1S/C19H24N4O2/c1-14-18(21-25-20-14)13-19(24)23-10-8-22(9-11-23)17-7-6-15-4-2-3-5-16(15)12-17/h2-5,17H,6-13H2,1H3
• InChIKey: PCZINHGTTYVMTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37862304
• LogD (pH = 7.4): 1.3140776
• Log P: 1.7619475
• 摩尔折射率: 96.5698 cm^3
• 极化性: 36.343246 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3