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

• ChemBase编号: 617215
• 分子式: C23H23ClN2O2
• 平均质量: 394.89392
• 单一同位素质量: 394.14480567
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H23ClN2O2/c1-2-16-6-7-21(25-13-16)15-26-8-9-28-23-19(14-26)10-18(12-22(23)27)17-4-3-5-20(24)11-17/h3-7,10-13,27H,2,8-9,14-15H2,1H3
• InChIKey: ZGTPLZGOAWLVQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.468312
• LogD (pH = 7.4): 5.0603004
• Log P: 5.079414
• 摩尔折射率: 112.5925 cm^3
• 极化性: 44.890877 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.11
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4