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

• ChemBase编号: 784238
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(CC(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H27N3O2/c1-15-20(16(2)26-22-15)14-21(25)24-11-9-23(10-12-24)19-8-7-17-5-3-4-6-18(17)13-19/h3-6,19H,7-14H2,1-2H3
• InChIKey: MPCNWMYZAMOWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-4-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): 0.13840918
• LogD (pH = 7.4): 1.8528311
• Log P: 2.3513587
• 摩尔折射率: 103.1629 cm^3
• 极化性: 38.96459 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: 2.68
• LOG S: -4.07
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3