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

• ChemBase编号: 728164
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCc1ncccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCc1ccccn1)c1ccccc1C
• InChI: InChI=1S/C23H24N2O2/c1-17-6-2-3-8-21(17)18-14-19-16-25(11-9-20-7-4-5-10-24-20)12-13-27-23(19)22(26)15-18/h2-8,10,14-15,26H,9,11-13,16H2,1H3
• InChIKey: HALKUSQBNASFPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6526575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.086413
• LogD (pH = 7.4): 3.792333
• Log P: 4.15758
• 摩尔折射率: 107.8861 cm^3
• 极化性: 42.99944 Å^3
• 极化表面积: 45.59 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: 3.34
• LOG S: -2.37
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4