5-{[benzyl(methyl)amino]methyl}-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 650547
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(nc(sc1C)C)C(NC(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC(c1nc(sc1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2S/c1-13(19-14(2)27-15(3)22-19)21-20(25)18-10-17(26-23-18)12-24(4)11-16-8-6-5-7-9-16/h5-10,13H,11-12H2,1-4H3,(H,21,25)
• InChIKey: VLIRKKSTPKZDEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.171442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6186273
• LogD (pH = 7.4): 3.0236118
• Log P: 3.1862564
• 摩尔折射率: 107.4256 cm^3
• 极化性: 40.379887 Å^3
• 极化表面积: 71.26 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: 2.82
• LOG S: -4.28
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7