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

• ChemBase编号: 454055
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(Cc1sccc1C)C)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c1-15-9-10-26-19(15)14-23(3)20(24)18-11-17(25-21-18)13-22(2)12-16-7-5-4-6-8-16/h4-11H,12-14H2,1-3H3
• InChIKey: HRTFAQJIMAWWLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.19475
• LogD (pH = 7.4): 3.5959392
• Log P: 3.7582808
• 摩尔折射率: 105.5763 cm^3
• 极化性: 39.481834 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.84
• LOG S: -3.46
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7