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

• ChemBase编号: 676421
• 分子式: C18H18ClNO4
• 平均质量: 347.79282
• 单一同位素质量: 347.09243574
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClNO4/c1-23-17(22)11-20-5-6-24-18-14(10-20)7-13(9-16(18)21)12-3-2-4-15(19)8-12/h2-4,7-9,21H,5-6,10-11H2,1H3
• InChIKey: AZSBDWOOXYHTLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.52
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.27

JChem

• 摩尔折射率: 91.8705 cm^3
• 极化性: 37.021545 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.642001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0246696
• LogD (pH = 7.4): 3.1526172
• Log P: 3.1570284