N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 792730
• 分子式: C19H17N5O3S2
• 平均质量: 427.49998
• 单一同位素质量: 427.07728143
• SMILES: c12nc(cn1CCS2)CNC(=O)c1noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C19H17N5O3S2/c1-11-21-15-6-13(2-3-17(15)29-11)26-10-14-7-16(23-27-14)18(25)20-8-12-9-24-4-5-28-19(24)22-12/h2-3,6-7,9H,4-5,8,10H2,1H3,(H,20,25)
• InChIKey: UZYFCAWBZAZDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.014662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.295212
• LogD (pH = 7.4): 2.3398526
• Log P: 2.3404593
• 摩尔折射率: 109.9761 cm^3
• 极化性: 42.55593 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 2.59
• LOG S: -6.23
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6