2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 338242
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)CN1C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C17H17N3O4/c1-3-11-8-12(24-18-11)9-19(2)15(21)10-20-16(22)13-6-4-5-7-14(13)17(20)23/h4-8H,3,9-10H2,1-2H3
• InChIKey: KBBHHCZRDNVTQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(1,3-dioxoisoindol-2-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide
• 别名: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.122837
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8764143
• LogD (pH = 7.4): 0.8764175
• Log P: 0.8764176
• 摩尔折射率: 87.0622 cm^3
• 极化性: 31.970057 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.83
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5