5-{[benzyl(methyl)amino]methyl}-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 828833
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCn1ccnc1C)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-15-20-8-10-24(15)11-9-21-19(25)18-12-17(26-22-18)14-23(2)13-16-6-4-3-5-7-16/h3-8,10,12H,9,11,13-14H2,1-2H3,(H,21,25)
• InChIKey: VBSIPMJYWQFPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(2-methylimidazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.197853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1623862
• LogD (pH = 7.4): 1.0097826
• Log P: 1.4138205
• 摩尔折射率: 100.5171 cm^3
• 极化性: 37.65648 Å^3
• 极化表面积: 76.19 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: 0.31
• LOG S: -3.35
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8