5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 602987
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCc1n(ccn1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCc1nccn1C
• InChI: InChI=1S/C18H17N5O3S/c1-11-21-14-7-12(3-4-16(14)27-11)25-10-13-8-15(22-26-13)18(24)20-9-17-19-5-6-23(17)2/h3-8H,9-10H2,1-2H3,(H,20,24)
• InChIKey: YIFCZSZWVHBOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.100778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89584225
• LogD (pH = 7.4): 1.4329507
• Log P: 1.4508972
• 摩尔折射率: 99.3589 cm^3
• 极化性: 38.37022 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: 1.96
• LOG S: -5.24
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6