4-ethyl-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 500613
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC
• Canonical SMILES: CCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C18H21NO2/c1-3-19-8-9-21-18-15(12-19)10-14(11-17(18)20)16-7-5-4-6-13(16)2/h4-7,10-11,20H,3,8-9,12H2,1-2H3
• InChIKey: NYAGTEBEDHQWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-ethyl-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-ethyl-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.650505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7762136
• LogD (pH = 7.4): 3.4235687
• Log P: 3.7993357
• 摩尔折射率: 86.0018 cm^3
• 极化性: 34.379963 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.15
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2