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

• ChemBase编号: 464389
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C(=O)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O3S/c1-12-19-16(25-20-12)10-13-6-8-21(9-7-13)17(23)11-22-18(24)14-4-2-3-5-15(14)26-22/h2-5,13H,6-11H2,1H3
• InChIKey: CIFZNMYSRVEWRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.754335
• Log P: 1.754335
• 摩尔折射率: 98.1579 cm^3
• 极化性: 37.140167 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.028095
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7543346

Provided by Chembridge

• Log P: 1.5
• LOG S: -3.2
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0