2-methyl-5-{[3-(1,2-oxazolidine-2-carbonyl)-1,2-oxazol-5-yl]methoxy}-1,3-benzothiazole

• ChemBase编号: 655910
• 分子式: C16H15N3O4S
• 平均质量: 345.373
• 单一同位素质量: 345.07832698
• SMILES: c1(C(=O)N2OCCC2)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N1CCCO1
• InChI: InChI=1S/C16H15N3O4S/c1-10-17-13-7-11(3-4-15(13)24-10)21-9-12-8-14(18-23-12)16(20)19-5-2-6-22-19/h3-4,7-8H,2,5-6,9H2,1H3
• InChIKey: ICBHBWXSTXDLRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[3-(1,2-oxazolidine-2-carbonyl)-1,2-oxazol-5-yl]methoxy}-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-{[3-(1,2-oxazolidine-2-carbonyl)-1,2-oxazol-5-yl]methoxy}-1,3-benzothiazole
• 别名: 5-{[3-(2-isoxazolidinylcarbonyl)-5-isoxazolyl]methoxy}-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8080547
• LogD (pH = 7.4): 1.8112248
• Log P: 1.8112653
• 摩尔折射率: 86.7111 cm^3
• 极化性: 33.871265 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.34
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4