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

• ChemBase编号: 628881
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(C(c1nccs1)C)C)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-14(18-20-9-10-26-18)23(3)19(24)17-11-16(25-21-17)13-22(2)12-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3
• InChIKey: IDUFCYORSWOYFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0691198
• LogD (pH = 7.4): 2.4703953
• Log P: 2.6327016
• 摩尔折射率: 102.6745 cm^3
• 极化性: 38.704636 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.3
• LOG S: -3.01
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7