N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide

• ChemBase编号: 512785
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)C(=O)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N3O3S/c1-10(12-7-8-21-16-12)17(2)14(19)9-18-15(20)11-5-3-4-6-13(11)22-18/h3-8,10H,9H2,1-2H3
• InChIKey: FFGDLZQXZHRVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.968484
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4392557
• LogD (pH = 7.4): 1.4392558
• Log P: 1.4392558
• 摩尔折射率: 82.1317 cm^3
• 极化性: 31.517376 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: 0.8
• LOG S: -2.2
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4