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

• ChemBase编号: 560567
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C17H23N3O3/c1-19(12-14-7-4-3-5-8-14)13-15-11-16(18-23-15)17(22)20(2)9-6-10-21/h3-5,7-8,11,21H,6,9-10,12-13H2,1-2H3
• InChIKey: PKZUSKIMVWZEBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5862994
• LogD (pH = 7.4): 0.8149784
• Log P: 0.9773627
• 摩尔折射率: 90.1903 cm^3
• 极化性: 33.790043 Å^3
• 极化表面积: 69.81 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: 1
• Log P: -0.48
• LOG S: -2.42
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8