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

• ChemBase编号: 689505
• 分子式: C20H19N3O4S
• 平均质量: 397.44756
• 单一同位素质量: 397.1096271
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC1OC(=O)NC1
• Canonical SMILES: O=C1NCC(O1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H19N3O4S/c24-16-8-12(19-22-15-3-1-2-4-17(15)28-19)7-13-10-23(5-6-26-18(13)16)11-14-9-21-20(25)27-14/h1-4,7-8,14,24H,5-6,9-11H2,(H,21,25)
• InChIKey: RKUNYPCPQOTUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[7-(1,3-benzothiazol-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-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 5-{[7-(1,3-benzothiazol-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: 9.312653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.031459
• LogD (pH = 7.4): 2.9300485
• Log P: 2.9762733
• 摩尔折射率: 113.9665 cm^3
• 极化性: 42.037273 Å^3
• 极化表面积: 83.92 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: 2
• Log P: 3.14
• LOG S: -3.77
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 3