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

• ChemBase编号: 790441
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1C(c2nc(no2)C)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1C(=O)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H18N4O3S/c1-11-18-16(24-19-11)13-7-4-5-9-20(13)15(22)10-21-17(23)12-6-2-3-8-14(12)25-21/h2-3,6,8,13H,4-5,7,9-10H2,1H3
• InChIKey: YTFWUCSSOKDIHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.911179
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.999029
• LogD (pH = 7.4): 1.999029
• Log P: 1.999029
• 摩尔折射率: 93.1728 cm^3
• 极化性: 35.38358 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: 1.48
• LOG S: -3.08
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3