4-(2-methoxyethyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 614666
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCOC
• Canonical SMILES: COCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H23NO3/c1-14-5-3-4-6-17(14)15-11-16-13-20(7-9-22-2)8-10-23-19(16)18(21)12-15/h3-6,11-12,21H,7-10,13H2,1-2H3
• InChIKey: MGXWVEIQDBRYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-methoxyethyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-methoxyethyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.648046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6688418
• LogD (pH = 7.4): 3.170213
• Log P: 3.3955524
• 摩尔折射率: 92.2967 cm^3
• 极化性: 36.879738 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 2.66
• LOG S: -2.75
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4