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

• ChemBase编号: 604661
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)N(C(C)C)CC)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN(CCc1ccccc1)C)C(C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-22(15(2)3)19(23)18-13-17(24-20-18)14-21(4)12-11-16-9-7-6-8-10-16/h6-10,13,15H,5,11-12,14H2,1-4H3
• InChIKey: YDAJJDCKVMBDAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[methyl(2-phenylethyl)amino]methyl}-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-isopropyl-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-N-isopropyl-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): 0.7790041
• LogD (pH = 7.4): 2.5025325
• Log P: 3.0263572
• 摩尔折射率: 97.7036 cm^3
• 极化性: 36.766247 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