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

• ChemBase编号: 450960
• 分子式: C18H18ClN3O2S
• 平均质量: 375.87242
• 单一同位素质量: 375.08082551
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C18H18ClN3O2S/c1-22(11-13-5-3-2-4-6-13)12-14-9-16(21-24-14)18(23)20-10-15-7-8-17(19)25-15/h2-9H,10-12H2,1H3,(H,20,23)
• InChIKey: JEEHAZDSNKPSMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.055048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2268195
• LogD (pH = 7.4): 3.6285896
• Log P: 3.791224
• 摩尔折射率: 99.6031 cm^3
• 极化性: 37.8418 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: 3.62
• LOG S: -4.42
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7