7-(5-chloropyridin-2-yl)-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 665606
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1nc(ccc1)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1cccc(n1)C
• InChI: InChI=1S/C21H20ClN3O2/c1-14-3-2-4-18(24-14)13-25-7-8-27-21-16(12-25)9-15(10-20(21)26)19-6-5-17(22)11-23-19/h2-6,9-11,26H,7-8,12-13H2,1H3
• InChIKey: KBRUCAJUYKTISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.455779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8168638
• LogD (pH = 7.4): 3.4009256
• Log P: 3.4209716
• 摩尔折射率: 105.0129 cm^3
• 极化性: 42.15522 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.63
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3