N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 770767
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)cc(no1)C(C)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(C)C)C(c1nocc1)C
• InChI: InChI=1S/C13H17N3O3/c1-8(2)11-7-12(19-15-11)13(17)16(4)9(3)10-5-6-18-14-10/h5-9H,1-4H3
• InChIKey: QYNSEBRVDFZXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-[1-(3-isoxazolyl)ethyl]-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6699309
• LogD (pH = 7.4): 1.6699317
• Log P: 1.6699317
• 摩尔折射率: 70.0685 cm^3
• 极化性: 25.782984 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: -0.58
• LOG S: -1.94
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4