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

• ChemBase编号: 833882
• 分子式: C20H17ClN4O3
• 平均质量: 396.82698
• 单一同位素质量: 396.0989181
• SMILES: N1(C(=O)c2ncc(nc2)C)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C20H17ClN4O3/c1-12-8-23-17(10-22-12)20(27)25-4-5-28-19-14(11-25)6-13(7-18(19)26)16-3-2-15(21)9-24-16/h2-3,6-10,26H,4-5,11H2,1H3
• InChIKey: FNGVIVPSWHWEBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8637663
• LogD (pH = 7.4): 1.8604779
• Log P: 1.8642734
• 摩尔折射率: 103.3353 cm^3
• 极化性: 40.752384 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.95
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2