2-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase编号: 823480
• 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(c2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)onc1C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N3O3S/c1-11-17(12(2)24-19-11)14-7-5-9-20(14)16(22)10-21-18(23)13-6-3-4-8-15(13)25-21/h3-4,6,8,14H,5,7,9-10H2,1-2H3
• InChIKey: DICHOXVJLFTBJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.54
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.03

JChem

• 摩尔折射率: 95.1124 cm^3
• 极化性: 36.145233 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
• Acid pKa: 15.947199
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5854753
• LogD (pH = 7.4): 1.5855151
• Log P: 1.5855157