3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide

• ChemBase编号: 822181
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(NC(=O)c2cc(CN(Cc3oncc3)C)ccc2)ncc(s1)C
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1ncc(s1)C
• InChI: InChI=1S/C17H18N4O2S/c1-12-9-18-17(24-12)20-16(22)14-5-3-4-13(8-14)10-21(2)11-15-6-7-19-23-15/h3-9H,10-11H2,1-2H3,(H,18,20,22)
• InChIKey: VBMJEDYQBGNMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• 别名: 3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.333535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5945253
• LogD (pH = 7.4): 2.8860626
• Log P: 3.0044506
• 摩尔折射率: 95.8043 cm^3
• 极化性: 35.130165 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.38
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6