5-{[benzyl(methyl)amino]methyl}-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 574566
• 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)NCCn1ncc(c1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCn1ncc(c1)C)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-15-11-21-24(12-15)9-8-20-19(25)18-10-17(26-22-18)14-23(2)13-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,20,25)
• InChIKey: ZVMPYORYYVLMGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1971035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56220245
• LogD (pH = 7.4): 1.9641643
• Log P: 2.1268313
• 摩尔折射率: 112.1695 cm^3
• 极化性: 37.650585 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: 1.07
• LOG S: -2.69
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8