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

• ChemBase编号: 357821
• 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)N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)C(=O)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H18N4O3S/c1-11-18-16(19-24-11)12-6-8-20(9-7-12)15(22)10-21-17(23)13-4-2-3-5-14(13)25-21/h2-5,12H,6-10H2,1H3
• InChIKey: NSCUAWCPOUZWLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.027842
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5628265
• LogD (pH = 7.4): 1.5628265
• Log P: 1.5628265
• 摩尔折射率: 93.5828 cm^3
• 极化性: 35.38488 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: 1.23
• LOG S: -2.86
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3