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

• ChemBase编号: 621312
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N3O3S/c1-12-10-14(19-24-12)15-7-4-5-9-20(15)17(22)11-21-18(23)13-6-2-3-8-16(13)25-21/h2-3,6,8,10,15H,4-5,7,9,11H2,1H3
• InChIKey: CMZBQYWFBOGQEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932353
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1323743
• LogD (pH = 7.4): 2.1323752
• Log P: 2.1323752
• 摩尔折射率: 94.6748 cm^3
• 极化性: 36.223072 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: 2.13
• LOG S: -3.62
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3