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

• ChemBase编号: 709809
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)O)OCCN(C2)Cc1ncccc1C
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)Cc1ncccc1C
• InChI: InChI=1S/C23H24N2O2/c1-16-5-7-18(8-6-16)19-12-20-14-25(10-11-27-23(20)22(26)13-19)15-21-17(2)4-3-9-24-21/h3-9,12-13,26H,10-11,14-15H2,1-2H3
• InChIKey: CUNJFTHVALPJEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.652362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6887343
• LogD (pH = 7.4): 4.5090733
• Log P: 4.544222
• 摩尔折射率: 108.2279 cm^3
• 极化性: 42.996243 Å^3
• 极化表面积: 45.59 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: 3.27
• LOG S: -2.31
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3