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

• ChemBase编号: 618007
• 分子式: C17H15ClN4O3
• 平均质量: 358.779
• 单一同位素质量: 358.08326804
• SMILES: c1(nc(on1)C)N1Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)c1noc(n1)C
• InChI: InChI=1S/C17H15ClN4O3/c1-10-20-17(21-25-10)22-4-5-24-16-12(9-22)6-11(7-15(16)23)14-3-2-13(18)8-19-14/h2-3,6-8,23H,4-5,9H2,1H3
• InChIKey: JZQLMJAOOLLEJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0718186
• LogD (pH = 7.4): 3.0685303
• Log P: 3.0723257
• 摩尔折射率: 93.9892 cm^3
• 极化性: 35.963223 Å^3
• 极化表面积: 84.51 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: 0.99
• LOG S: -2.66
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 2