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

• ChemBase编号: 681817
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClN3O2/c1-2-21-24-7-6-19(25-21)14-26-8-9-28-22-17(13-26)10-16(12-20(22)27)15-4-3-5-18(23)11-15/h3-7,10-12,27H,2,8-9,13-14H2,1H3
• InChIKey: IAIUBEHOYFAPEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.201956
• LogD (pH = 7.4): 4.5823126
• Log P: 4.592707
• 摩尔折射率: 111.0228 cm^3
• 极化性: 43.985825 Å^3
• 极化表面积: 58.48 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: 2.67
• LOG S: -3.36
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4