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

• ChemBase编号: 792333
• 分子式: C18H18ClN3O4
• 平均质量: 375.80622
• 单一同位素质量: 375.09858375
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC1OC(=O)NC1
• Canonical SMILES: O=C1NCC(O1)CN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H18ClN3O4/c19-13-1-2-15(20-7-13)11-5-12-9-22(10-14-8-21-18(24)26-14)3-4-25-17(12)16(23)6-11/h1-2,5-7,14,23H,3-4,8-10H2,(H,21,24)
• InChIKey: LKFVMXUVISBVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[7-(5-chloropyridin-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-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 5-{[7-(5-chloropyridin-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: 9.456619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95398635
• LogD (pH = 7.4): 2.1379836
• Log P: 2.230725
• 摩尔折射率: 95.2063 cm^3
• 极化性: 38.41758 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: 1.58
• LOG S: -2.28
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 3