4-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 531875
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(CC(=O)N2C(c3noc(c3)C)CCCC2)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C19H21N3O3S/c1-13-10-14(20-25-13)15-6-4-5-9-21(15)18(23)11-22-16-7-2-3-8-17(16)26-12-19(22)24/h2-3,7-8,10,15H,4-6,9,11-12H2,1H3
• InChIKey: HLBPTHFFCWDRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3-one
• 别名: 4-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.185623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6440004
• LogD (pH = 7.4): 1.6440015
• Log P: 1.6440015
• 摩尔折射率: 100.6539 cm^3
• 极化性: 38.26498 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.8
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3