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

• ChemBase编号: 509300
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C19H21N3O3/c1-14-8-9-16(24-14)11-20-19(23)18-10-17(25-21-18)13-22(2)12-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,20,23)
• InChIKey: MGYCVNPRWDVDNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.033375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80372685
• LogD (pH = 7.4): 2.205482
• Log P: 2.36811
• 摩尔折射率: 96.2891 cm^3
• 极化性: 35.866196 Å^3
• 极化表面积: 71.51 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: 2.89
• LOG S: -3.54
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 7