4-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1,3-oxazolidin-2-one

• ChemBase编号: 381434
• 分子式: C19H17ClN2O5
• 平均质量: 388.80168
• 单一同位素质量: 388.08259933
• SMILES: N1(C(=O)C2NC(=O)OC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: O=C1OCC(N1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H17ClN2O5/c20-14-3-1-2-11(7-14)12-6-13-9-22(4-5-26-17(13)16(23)8-12)18(24)15-10-27-19(25)21-15/h1-3,6-8,15,23H,4-5,9-10H2,(H,21,25)
• InChIKey: JKRWOEOLFWBTAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.3144846
• 摩尔折射率: 97.4914 cm^3
• 极化性: 38.997078 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.635746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3144531
• LogD (pH = 7.4): 2.3119886

Provided by Chembridge

• Log P: 2.04
• LOG S: -3.78
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2