{[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine

• ChemBase编号: 502874
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2C(C=CC2)CC)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CCC1C=CCN1C(=O)c1noc(c1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-3-17-10-7-12-23(17)20(24)19-14-18(25-21-19)15-22(2)13-11-16-8-5-4-6-9-16/h4-10,14,17H,3,11-13,15H2,1-2H3
• InChIKey: MYSCHJUMOQCXHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9438285
• LogD (pH = 7.4): 2.667299
• Log P: 3.1909544
• 摩尔折射率: 101.08 cm^3
• 极化性: 37.637978 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.9
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7