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

• ChemBase编号: 507381
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC1OC(=O)NC1
• Canonical SMILES: O=C1NCC(O1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN2O4/c20-15-3-1-2-12(7-15)13-6-14-10-22(11-16-9-21-19(24)26-16)4-5-25-18(14)17(23)8-13/h1-3,6-8,16,23H,4-5,9-11H2,(H,21,24)
• InChIKey: VGCHHHGDAMVVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[7-(3-chlorophenyl)-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-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 5-{[7-(3-chlorophenyl)-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: 9.642877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6451931
• LogD (pH = 7.4): 2.9396057
• Log P: 3.0625472
• 摩尔折射率: 97.7352 cm^3
• 极化性: 39.277836 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: 2.67
• LOG S: -3.21
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3