5-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-5-oxopentanamide

• ChemBase编号: 607611
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(=O)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O4/c21-16-4-1-3-13(10-16)14-9-15-12-23(19(26)6-2-5-18(22)25)7-8-27-20(15)17(24)11-14/h1,3-4,9-11,24H,2,5-8,12H2,(H2,22,25)
• InChIKey: ZJXMRDAATGCTME-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]-5-oxopentanamide
• IUPAC传统名: 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-oxopentanamide
• 别名: 5-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.222503
• LogD (pH = 7.4): 2.220063
• Log P: 2.2225342
• 摩尔折射率: 102.6045 cm^3
• 极化性: 40.83865 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.37
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5