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

• ChemBase编号: 464919
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1noc(c1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C16H21N3O3/c1-19(9-7-13-5-3-2-4-6-13)12-14-11-15(18-22-14)16(21)17-8-10-20/h2-6,11,20H,7-10,12H2,1H3,(H,17,21)
• InChIKey: BQZJMRJNFLXATH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.189264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2659525
• LogD (pH = 7.4): 0.45781937
• Log P: 0.9823881
• 摩尔折射率: 85.1832 cm^3
• 极化性: 31.880537 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.81
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8