2-(dimethyl-1,3-thiazol-5-yl)-1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 856536
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)Cc2sc(nc2C)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H22N6O3S/c1-10-13(25-11(2)16-10)8-14(22)20-4-7-24-12(9-20)15-17-18-19-21(15)5-6-23-3/h12H,4-9H2,1-3H3
• InChIKey: BUFPVEBPPGAVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}ethanone
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.58122367
• LogD (pH = 7.4): -0.5793672
• Log P: -0.5793435
• 摩尔折射率: 104.2854 cm^3
• 极化性: 34.816547 Å^3
• 极化表面积: 95.26 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: 0
• Log P: -0.13
• LOG S: -3.07
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 6