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

• ChemBase编号: 431728
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(CC(=O)N2C(c3nc(no3)C)CCCC2)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C18H20N4O3S/c1-12-19-18(25-20-12)14-7-4-5-9-21(14)16(23)10-22-13-6-2-3-8-15(13)26-11-17(22)24/h2-3,6,8,14H,4-5,7,9-11H2,1H3
• InChIKey: XXJSXABALGMGRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.164215
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5714887
• LogD (pH = 7.4): 1.5714889
• Log P: 1.5714889
• 摩尔折射率: 99.1519 cm^3
• 极化性: 37.41971 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.25
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3