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

• ChemBase编号: 700867
• 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)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-3-24-14-20-10-16(24)11-21-19(25)18-9-17(26-22-18)13-23(2)12-15-7-5-4-6-8-15/h4-10,14H,3,11-13H2,1-2H3,(H,21,25)
• InChIKey: QFQQQMRVZGHDOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[(3-ethylimidazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[(1-ethyl-1H-imidazol-5-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.191326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5501811
• LogD (pH = 7.4): 1.2948793
• Log P: 1.4903171
• 摩尔折射率: 101.2261 cm^3
• 极化性: 37.650784 Å^3
• 极化表面积: 76.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.24
• 极化表面积: 76.19 Å^2