3-{2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 721462
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CN1C(=O)OCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CN1CCOC1=O
• InChI: InChI=1S/C16H21N5O4/c22-14(10-21-5-8-25-16(21)23)20-2-1-12-13(9-20)17-11-18-15(12)19-3-6-24-7-4-19/h11H,1-10H2
• InChIKey: FLHVYBYYVFTUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-[2-(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.322273
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.627285
• LogD (pH = 7.4): -0.6106692
• Log P: -0.61045307
• 摩尔折射率: 89.495 cm^3
• 极化性: 33.523224 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.41
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 3