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

• ChemBase编号: 421126
• 分子式: C21H24ClNO4
• 平均质量: 389.87256
• 单一同位素质量: 389.13938593
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClNO4/c1-2-26-20(25)7-4-8-23-9-10-27-21-17(14-23)11-16(13-19(21)24)15-5-3-6-18(22)12-15/h3,5-6,11-13,24H,2,4,7-10,14H2,1H3
• InChIKey: PGATZUGVBUFZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butanoate
• IUPAC传统名: ethyl 4-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate
• 别名: ethyl 4-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]butanoate

理论计算性质

JChem

• Acid pKa: 9.64355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.506032
• LogD (pH = 7.4): 3.883944
• Log P: 4.0395103
• 摩尔折射率: 106.0735 cm^3
• 极化性: 42.54424 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.43
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7