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

• ChemBase编号: 447066
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C20H24ClN3O2/c1-23-6-4-17(5-7-23)24-8-9-26-20-15(13-24)10-14(11-19(20)25)18-3-2-16(21)12-22-18/h2-3,10-12,17,25H,4-9,13H2,1H3
• InChIKey: QWBSMNRJTPUTEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.627829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2923992
• LogD (pH = 7.4): 1.0025377
• Log P: 2.2462392
• 摩尔折射率: 103.939 cm^3
• 极化性: 41.702614 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.03
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 2