4-[(4-methoxypyridin-2-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 722152
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H24N2O3/c1-16-5-3-4-6-21(16)17-11-18-14-25(9-10-28-23(18)22(26)12-17)15-19-13-20(27-2)7-8-24-19/h3-8,11-13,26H,9-10,14-15H2,1-2H3
• InChIKey: JLXRMOYCQIZXCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3308294
• LogD (pH = 7.4): 3.856818
• Log P: 3.8731291
• 摩尔折射率: 109.6499 cm^3
• 极化性: 43.714382 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.58
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4