4-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 859747
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: N1(CC(=O)N2C(c3nccs3)CCCC2)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C18H19N3O2S2/c22-16(20-9-4-3-6-14(20)18-19-8-10-24-18)11-21-13-5-1-2-7-15(13)25-12-17(21)23/h1-2,5,7-8,10,14H,3-4,6,9,11-12H2
• InChIKey: DLSSNGBAZJJCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-2H-1,4-benzothiazin-3-one
• 别名: 4-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.177954
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7302171
• LogD (pH = 7.4): 1.73038
• Log P: 1.7303821
• 摩尔折射率: 99.1198 cm^3
• 极化性: 38.294674 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.39
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3