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

• ChemBase编号: 620309
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N3O3/c1-12(15-8-10-23-18-15)19(2)16(21)11-20-9-7-13-5-3-4-6-14(13)17(20)22/h3-10,12H,11H2,1-2H3
• InChIKey: JBUFYIROYQKJJL-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-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-2-(1-oxoisoquinolin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.234034
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4055532
• LogD (pH = 7.4): 1.4055532
• Log P: 1.4055532
• 摩尔折射率: 86.059 cm^3
• 极化性: 31.9607 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: 0.86
• LOG S: -2.21
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4