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

• ChemBase编号: 739007
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN(CCc1ccccc1)C)CC
• InChI: InChI=1S/C18H25N3O2/c1-4-21(5-2)18(22)17-13-16(23-19-17)14-20(3)12-11-15-9-7-6-8-10-15/h6-10,13H,4-5,11-12,14H2,1-3H3
• InChIKey: OWHCFXHYWAMXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N,N-diethyl-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• 别名: N,N-diethyl-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): 0.36234182
• LogD (pH = 7.4): 2.0858924
• Log P: 2.609782
• 摩尔折射率: 93.2848 cm^3
• 极化性: 34.92488 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: 1.22
• LOG S: -2.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8