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

• ChemBase编号: 702735
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(NC(=O)c2ccc(CN(Cc3oncc3)C)cc2)snnc1
• Canonical SMILES: CN(Cc1ccno1)Cc1ccc(cc1)C(=O)Nc1cnns1
• InChI: InChI=1S/C15H15N5O2S/c1-20(10-13-6-7-17-22-13)9-11-2-4-12(5-3-11)15(21)18-14-8-16-19-23-14/h2-8H,9-10H2,1H3,(H,18,21)
• InChIKey: GWIBBDDJLPPUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC传统名: 4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• 别名: 4-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-N-1,2,3-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.002492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.051667415
• LogD (pH = 7.4): 1.5510805
• Log P: 1.7702806
• 摩尔折射率: 89.5242 cm^3
• 极化性: 32.557583 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.31
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6