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

• ChemBase编号: 699654
• 分子式: C21H20N2O4S
• 平均质量: 396.4595
• 单一同位素质量: 396.11437813
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CC2OC(=O)NC2)csc2c1cccc2
• Canonical SMILES: O=C1NCC(O1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C21H20N2O4S/c24-18-8-13(17-12-28-19-4-2-1-3-16(17)19)7-14-10-23(5-6-26-20(14)18)11-15-9-22-21(25)27-15/h1-4,7-8,12,15,24H,5-6,9-11H2,(H,22,25)
• InChIKey: XEPLJXGUZXQCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[7-(1-benzothiophen-3-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-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 5-{[7-(1-benzothien-3-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: 9.600536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8809662
• LogD (pH = 7.4): 3.2018197
• Log P: 3.3345273
• 摩尔折射率: 106.2705 cm^3
• 极化性: 43.574223 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 4.27
• LOG S: -4.73
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3