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

• ChemBase编号: 562072
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1coc(n1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O4/c24-18(20-6-8-23-9-10-26-19(23)25)16-13-27-17(21-16)12-22-7-5-14-3-1-2-4-15(14)11-22/h1-4,13H,5-12H2,(H,20,24)
• InChIKey: ZJPWMWPTXBOHGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.229838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2152635
• LogD (pH = 7.4): 0.8298947
• Log P: 0.84753376
• 摩尔折射率: 98.1073 cm^3
• 极化性: 37.268684 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.44
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6