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

• ChemBase编号: 759812
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H24N2O3/c1-14-6-4-5-7-17(14)15-10-16-12-22(13-19(24)21(2)3)8-9-25-20(16)18(23)11-15/h4-7,10-11,23H,8-9,12-13H2,1-3H3
• InChIKey: SQAAIGXNIOGQTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.826811
• LogD (pH = 7.4): 2.5348735
• Log P: 2.5609207
• 摩尔折射率: 98.9534 cm^3
• 极化性: 39.22228 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3