N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 724636
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1noc(c1)CN(CCc1ccccc1)C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-15(2)13-22(4)19(23)18-12-17(24-20-18)14-21(3)11-10-16-8-6-5-7-9-16/h5-9,12,15H,10-11,13-14H2,1-4H3
• InChIKey: IABDLGXIKAVFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-isobutyl-N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8929513
• LogD (pH = 7.4): 2.6165216
• Log P: 3.1404693
• 摩尔折射率: 97.5318 cm^3
• 极化性: 36.766254 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.94
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8