5-{[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 754455
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CC1OC(=O)NC1
• Canonical SMILES: O=C1NCC(O1)CN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C19H22N4O4/c1-11-7-20-12(2)17(22-11)13-5-14-9-23(10-15-8-21-19(25)27-15)3-4-26-18(14)16(24)6-13/h5-7,15,24H,3-4,8-10H2,1-2H3,(H,21,25)
• InChIKey: KBMSKMUKWUFERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 5-{[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 5-{[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.409412
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5580459
• LogD (pH = 7.4): 0.58733314
• Log P: 0.6717483
• 摩尔折射率: 97.4276 cm^3
• 极化性: 39.162033 Å^3
• 极化表面积: 96.81 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: 7
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.64
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 3