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

• ChemBase编号: 488578
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(C(=O)N(C(C(C)C)C)C)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CC(N(C(=O)c1noc(c1)CN(CCc1ccccc1)C)C)C(C)C
• InChI: InChI=1S/C20H29N3O2/c1-15(2)16(3)23(5)20(24)19-13-18(25-21-19)14-22(4)12-11-17-9-7-6-8-10-17/h6-10,13,15-16H,11-12,14H2,1-5H3
• InChIKey: HFNWHGOYEMUMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-N-(3-methylbutan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-N-(3-methylbutan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: N-(1,2-dimethylpropyl)-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): 1.3096135
• LogD (pH = 7.4): 3.0331616
• Log P: 3.5570443
• 摩尔折射率: 101.9506 cm^3
• 极化性: 38.60811 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: 1.92
• LOG S: -3.34
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8