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

• ChemBase编号: 772971
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C1CCCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C1CCCC1
• InChI: InChI=1S/C19H21ClN2O2/c20-15-5-6-17(21-11-15)13-9-14-12-22(16-3-1-2-4-16)7-8-24-19(14)18(23)10-13/h5-6,9-11,16,23H,1-4,7-8,12H2
• InChIKey: AZTLGOCVTIBNEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.479889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5486734
• LogD (pH = 7.4): 3.3122797
• Log P: 3.8761413
• 摩尔折射率: 94.9011 cm^3
• 极化性: 38.333553 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.58
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2