N-[5-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)pyrimidin-2-yl]benzenesulfonamide

• ChemBase编号: 517306
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: S(=O)(=O)(Nc1ncc(CN(Cc2onc(c2)CC)C)cn1)c1ccccc1
• Canonical SMILES: CCc1noc(c1)CN(Cc1cnc(nc1)NS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O3S/c1-3-15-9-16(26-21-15)13-23(2)12-14-10-19-18(20-11-14)22-27(24,25)17-7-5-4-6-8-17/h4-11H,3,12-13H2,1-2H3,(H,19,20,22)
• InChIKey: JQHSIDVJTWPGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)pyrimidin-2-yl]benzenesulfonamide
• IUPAC传统名: N-[5-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)pyrimidin-2-yl]benzenesulfonamide
• 别名: N-(5-{[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]methyl}pyrimidin-2-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.069983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8233455
• LogD (pH = 7.4): 1.4346415
• Log P: 1.5401108
• 摩尔折射率: 103.1937 cm^3
• 极化性: 39.662903 Å^3
• 极化表面积: 101.22 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: 7
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.14
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7