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

• ChemBase编号: 536122
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1ccc(cc1)CN
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1ccc(cc1)CN)C
• InChI: InChI=1S/C15H19N3O2/c1-3-13-18-10(2)14(20-13)15(19)17-9-12-6-4-11(8-16)5-7-12/h4-7H,3,8-9,16H2,1-2H3,(H,17,19)
• InChIKey: ZXKBXIFDJGFMDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911861
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2731168
• LogD (pH = 7.4): -1.333003
• Log P: 0.71466696
• 摩尔折射率: 77.3651 cm^3
• 极化性: 29.32024 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.99
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 5