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

• ChemBase编号: 631043
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C21H26ClN3O2/c1-2-24-6-5-15(12-24)13-25-7-8-27-21-17(14-25)9-16(10-20(21)26)19-4-3-18(22)11-23-19/h3-4,9-11,15,26H,2,5-8,12-14H2,1H3
• InChIKey: HVPJQLIWWLRDJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 108.8058 cm^3
• 极化性: 43.54608 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.279201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2713717
• LogD (pH = 7.4): 0.7601187
• Log P: 2.320068

Provided by Chembridge

• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.3