1-{[3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}-4-ethylpiperazine

• ChemBase编号: 697139
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1noc(c1)CN1CCN(CC1)CC
• InChI: InChI=1S/C19H30N4O2/c1-3-5-7-16-8-6-9-23(16)19(24)18-14-17(25-20-18)15-22-12-10-21(4-2)11-13-22/h6,8,14,16H,3-5,7,9-13,15H2,1-2H3
• InChIKey: VWEKDMXUYOABPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}-4-ethylpiperazine
• IUPAC传统名: 1-{[3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}-4-ethylpiperazine
• 别名: 1-({3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]isoxazol-5-yl}methyl)-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0069032484
• LogD (pH = 7.4): 1.7241025
• Log P: 2.2708848
• 摩尔折射率: 101.7131 cm^3
• 极化性: 38.129967 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.92
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7