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

• ChemBase编号: 517815
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCCOC(=O)C
• Canonical SMILES: CC(=O)OCCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H25NO4/c1-15-6-3-4-7-19(15)17-12-18-14-22(8-5-10-25-16(2)23)9-11-26-21(18)20(24)13-17/h3-4,6-7,12-13,24H,5,8-11,14H2,1-2H3
• InChIKey: SYWMGYZUPHSQLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.61479 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.651216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1732413
• LogD (pH = 7.4): 2.8422997
• Log P: 3.253511
• 摩尔折射率: 101.5624 cm^3

Provided by Chembridge

• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.64