N-{2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase编号: 445357
• 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)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H24N2O3/c1-14-5-3-4-6-18(14)16-11-17-13-22(8-7-21-15(2)23)9-10-25-20(17)19(24)12-16/h3-6,11-12,24H,7-10,13H2,1-2H3,(H,21,23)
• InChIKey: ZKJGPHOQVGNBSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2999445
• LogD (pH = 7.4): 2.3928936
• Log P: 2.4643905
• 摩尔折射率: 98.6468 cm^3
• 极化性: 39.222282 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.15
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4