2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 601315
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(c2c(CNC(=O)CN3C(=O)OCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O3/c25-18(14-24-10-11-27-20(24)26)22-12-16-6-3-8-21-19(16)23-9-7-15-4-1-2-5-17(15)13-23/h1-6,8H,7,9-14H2,(H,22,25)
• InChIKey: YSJJHNVLCPSMNT-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)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.027472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0710034
• LogD (pH = 7.4): 1.71147
• Log P: 1.7332104
• 摩尔折射率: 101.8374 cm^3
• 极化性: 38.322826 Å^3
• 极化表面积: 74.77 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: 2.29
• LOG S: -3.94
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5