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

• ChemBase编号: 367276
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H20ClN3O2/c1-24(13-15-6-3-2-4-7-15)14-18-11-19(23-26-18)20(25)22-12-16-8-5-9-17(21)10-16/h2-11H,12-14H2,1H3,(H,22,25)
• InChIKey: HPXZEMXOFBWOPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.174894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1479282
• LogD (pH = 7.4): 3.5497098
• Log P: 3.7123468
• 摩尔折射率: 103.5533 cm^3
• 极化性: 39.092243 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7