N-{[4-(aminomethyl)phenyl]methyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 452343
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(c(c(on1)C)COC)C(=O)NCc1ccc(cc1)CN
• Canonical SMILES: COCc1c(C)onc1C(=O)NCc1ccc(cc1)CN
• InChI: InChI=1S/C15H19N3O3/c1-10-13(9-20-2)14(18-21-10)15(19)17-8-12-5-3-11(7-16)4-6-12/h3-6H,7-9,16H2,1-2H3,(H,17,19)
• InChIKey: LWFXOYWLIGSWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(aminomethyl)phenyl]methyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[4-(aminomethyl)phenyl]methyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[4-(aminomethyl)benzyl]-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.272541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2642365
• LogD (pH = 7.4): -1.3240535
• Log P: 0.7235375
• 摩尔折射率: 80.9059 cm^3
• 极化性: 30.10584 Å^3
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.52
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6