N-{2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 493037
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)CN2C(=O)OCC2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C19H23N3O5/c23-17(12-22-7-9-27-19(22)25)21-6-5-13-3-4-15(10-14(13)11-21)20-18(24)16-2-1-8-26-16/h3-4,10,16H,1-2,5-9,11-12H2,(H,20,24)
• InChIKey: VMKVBYIAWWSCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-{2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.428927
• LogD (pH = 7.4): 0.4289254
• Log P: 0.42892703
• 摩尔折射率: 98.139 cm^3
• 极化性: 37.162636 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 0.41
• LOG S: -2.87
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4