7-(5-chloropyridin-2-yl)-4-(2,2-dimethylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 845752
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC(C)(C)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CC(C)(C)C
• InChI: InChI=1S/C19H23ClN2O2/c1-19(2,3)12-22-6-7-24-18-14(11-22)8-13(9-17(18)23)16-5-4-15(20)10-21-16/h4-5,8-10,23H,6-7,11-12H2,1-3H3
• InChIKey: ADVDGOWJOQXSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(2,2-dimethylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(2,2-dimethylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(2,2-dimethylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.469979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.02964
• LogD (pH = 7.4): 3.7597952
• Log P: 4.164015
• 摩尔折射率: 96.6302 cm^3
• 极化性: 39.06578 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: 3.63
• LOG S: -3.82
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3