5-{[benzyl(methyl)amino]methyl}-N-[1-(6-methylpyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 752149
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(c1cnc(cc1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC(c1ccc(nc1)C)C)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-15-9-10-18(12-22-15)16(2)23-21(26)20-11-19(27-24-20)14-25(3)13-17-7-5-4-6-8-17/h4-12,16H,13-14H2,1-3H3,(H,23,26)
• InChIKey: UVILZKQVXQQNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(6-methylpyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(6-methylpyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(6-methyl-3-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.279847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5957107
• LogD (pH = 7.4): 2.2709136
• Log P: 2.4385748
• 摩尔折射率: 105.6019 cm^3
• 极化性: 39.93191 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.07
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7