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

• ChemBase编号: 790864
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)O)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C19H21NO4/c1-13-3-5-14(6-4-13)15-9-16-11-20(18(22)12-23-2)7-8-24-19(16)17(21)10-15/h3-6,9-10,21H,7-8,11-12H2,1-2H3
• InChIKey: GNYGJUOAVAHIQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.650728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.49527
• LogD (pH = 7.4): 2.492886
• Log P: 2.4953005
• 摩尔折射率: 91.9778 cm^3
• 极化性: 36.53054 Å^3
• 极化表面积: 59.0 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: 2.28
• LOG S: -3.53
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3