1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine

• ChemBase编号: 487783
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)11-18-14-20(26-22-18)21(25)24-9-7-23(8-10-24)19-12-16-5-3-4-6-17(16)13-19/h3-6,14-15,19H,7-13H2,1-2H3
• InChIKey: JWHLSMDAVVASJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-isobutyl-5-isoxazolyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5069909
• LogD (pH = 7.4): 2.9140167
• Log P: 3.079188
• 摩尔折射率: 103.0148 cm^3
• 极化性: 38.83648 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: 2.15
• LOG S: -3.61
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4