1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(propan-2-yloxy)propan-1-one

• ChemBase编号: 626126
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(C(=O)C(OC(C)C)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: CC(OC(C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C)C
• InChI: InChI=1S/C22H27NO4/c1-14(2)27-16(4)22(25)23-9-10-26-21-18(13-23)11-17(12-20(21)24)19-8-6-5-7-15(19)3/h5-8,11-12,14,16,24H,9-10,13H2,1-4H3
• InChIKey: KCJVUIFVXAHWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(propan-2-yloxy)propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-isopropoxypropan-1-one
• 别名: 4-(2-isopropoxypropanoyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• 摩尔折射率: 105.6391 cm^3
• 极化性: 42.061928 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: 9.644259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.837417
• LogD (pH = 7.4): 3.8349972
• Log P: 3.837448

Provided by Chembridge

• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.88