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

• ChemBase编号: 444195
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCc1sccc1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCc1cccs1)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c1-22(13-15-6-3-2-4-7-15)14-16-12-18(21-24-16)19(23)20-10-9-17-8-5-11-25-17/h2-8,11-12H,9-10,13-14H2,1H3,(H,20,23)
• InChIKey: FWFGQYFOKQOYBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7453146
• LogD (pH = 7.4): 3.1471722
• Log P: 3.3098445
• 摩尔折射率: 100.5038 cm^3
• 极化性: 37.72631 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.53
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8