6-[5-(3-ethyl-1,2-oxazol-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole

• ChemBase编号: 393594
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(n(nc(n1)CCOC)c1cc2sc(nc2cc1)C)c1onc(c1)CC
• Canonical SMILES: COCCc1nn(c(n1)c1onc(c1)CC)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C18H19N5O2S/c1-4-12-9-15(25-22-12)18-20-17(7-8-24-3)21-23(18)13-5-6-14-16(10-13)26-11(2)19-14/h5-6,9-10H,4,7-8H2,1-3H3
• InChIKey: QEBFXJJXBDTFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-(3-ethyl-1,2-oxazol-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
• IUPAC传统名: 6-[5-(3-ethyl-1,2-oxazol-5-yl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
• 别名: 6-[5-(3-ethylisoxazol-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]-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): 3.3352652
• LogD (pH = 7.4): 3.3388636
• Log P: 3.3389096
• 摩尔折射率: 110.5219 cm^3
• 极化性: 39.58522 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.34
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6