5-{[benzyl(methyl)amino]methyl}-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 421059
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C19H25N3O4/c1-3-25-18-13-24-12-17(18)20-19(23)16-9-15(26-21-16)11-22(2)10-14-7-5-4-6-8-14/h4-9,17-18H,3,10-13H2,1-2H3,(H,20,23)/t17-,18-/m0/s1
• InChIKey: QGLYMIAJQNTIHR-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.279516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.030338261
• LogD (pH = 7.4): 1.4320798
• Log P: 1.5946951
• 摩尔折射率: 98.3429 cm^3
• 极化性: 37.52691 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.4
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8