2-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase编号: 763188
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N3O3S/c1-12(2)16-10-14(20-25-16)15-7-5-9-21(15)18(23)11-22-19(24)13-6-3-4-8-17(13)26-22/h3-4,6,8,10,12,15H,5,7,9,11H2,1-2H3
• InChIKey: WNXMPYIVQOSWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC传统名: 2-{2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• 别名: 2-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.932334
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.575301
• LogD (pH = 7.4): 2.575302
• Log P: 2.575302
• 摩尔折射率: 99.0694 cm^3
• 极化性: 38.055973 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.0
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4