5-{[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-2-methyl-1,3-benzothiazole

• ChemBase编号: 404019
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(C(=O)N2C(C=CC2)CC)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: CCC1C=CCN1C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H19N3O3S/c1-3-13-5-4-8-22(13)19(23)17-10-15(25-21-17)11-24-14-6-7-18-16(9-14)20-12(2)26-18/h4-7,9-10,13H,3,8,11H2,1-2H3
• InChIKey: VPTBMRLOTDUVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-2-methyl-1,3-benzothiazole
• IUPAC传统名: 5-{[3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-2-methyl-1,3-benzothiazole
• 别名: 5-({3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]isoxazol-5-yl}methoxy)-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0633051
• LogD (pH = 7.4): 3.0664752
• Log P: 3.0665157
• 摩尔折射率: 99.7569 cm^3
• 极化性: 38.40324 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.03
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5