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

• ChemBase编号: 764846
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H22N2O3/c1-13-5-3-4-6-16(13)14-9-15-12-21(18(23)11-20-2)7-8-24-19(15)17(22)10-14/h3-6,9-10,20,22H,7-8,11-12H2,1-2H3
• InChIKey: MLIGYCFGUDGTNB-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-(methylamino)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone
• 别名: 4-(N-methylglycyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.7041235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7955032
• LogD (pH = 7.4): 0.756445
• Log P: 1.8770548
• 摩尔折射率: 93.6587 cm^3
• 极化性: 37.37739 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: 1.93
• LOG S: -3.23
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3