N-{2-[5-methyl-4-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 448100
• 分子式: C23H21N5O3S2
• 平均质量: 479.57454
• 单一同位素质量: 479.10858156
• SMILES: c1(nc(c(o1)C)CNC(=O)CSc1nc(cs1)C)c1c(NC(=O)c2cnccc2)cccc1
• Canonical SMILES: O=C(CSc1scc(n1)C)NCc1nc(oc1C)c1ccccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C23H21N5O3S2/c1-14-12-32-23(26-14)33-13-20(29)25-11-19-15(2)31-22(28-19)17-7-3-4-8-18(17)27-21(30)16-6-5-9-24-10-16/h3-10,12H,11,13H2,1-2H3,(H,25,29)(H,27,30)
• InChIKey: GWBLOADAJTVTJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-methyl-4-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[5-methyl-4-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
• 别名: N-(2-{5-methyl-4-[({[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.040525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5016549
• LogD (pH = 7.4): 2.5055792
• Log P: 2.505639
• 摩尔折射率: 139.4689 cm^3
• 极化性: 49.02899 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.58
• LOG S: -5.88
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 8