2-(2-oxo-1,3-oxazolidin-3-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide

• ChemBase编号: 771827
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(=O)N(CC(=O)NCCN2Cc3c(CC2)cccc3)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H21N3O3/c20-15(12-19-9-10-22-16(19)21)17-6-8-18-7-5-13-3-1-2-4-14(13)11-18/h1-4H,5-12H2,(H,17,20)
• InChIKey: ICAAQHGPELDRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.420458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6444474
• LogD (pH = 7.4): 0.06255427
• Log P: 0.5425529
• 摩尔折射率: 82.6587 cm^3
• 极化性: 31.859407 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5