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

• ChemBase编号: 319693
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H22N2O3/c1-13-5-3-4-6-16(13)14-9-15-11-21(12-18(23)20-2)7-8-24-19(15)17(22)10-14/h3-6,9-10,22H,7-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: GFBACNKEECBACV-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-methylacetamide
• IUPAC传统名: 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
• 别名: 2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.64574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7599875
• LogD (pH = 7.4): 2.3198295
• Log P: 2.3372445
• 摩尔折射率: 94.0567 cm^3
• 极化性: 37.377453 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.45
• LOG S: -3.67
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3