{[3-(2,2-dimethylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine

• ChemBase编号: 597423
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2C(CCC2)(C)C)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCCC1(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-20(2)11-7-12-23(20)19(24)18-14-17(25-21-18)15-22(3)13-10-16-8-5-4-6-9-16/h4-6,8-9,14H,7,10-13,15H2,1-3H3
• InChIKey: BZEDMYLBUSHMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,2-dimethylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine
• IUPAC传统名: {[3-(2,2-dimethylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine
• 别名: ({3-[(2,2-dimethylpyrrolidin-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): 0.75185895
• LogD (pH = 7.4): 2.4753628
• Log P: 2.9991152
• 摩尔折射率: 100.3856 cm^3
• 极化性: 37.87942 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.08
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6