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

• ChemBase编号: 590202
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: n1c(noc1C(C)C)N1Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)c1noc(n1)C(C)C
• InChI: InChI=1S/C19H19ClN4O3/c1-11(2)18-22-19(23-27-18)24-5-6-26-17-13(10-24)7-12(8-16(17)25)15-4-3-14(20)9-21-15/h3-4,7-9,11,25H,5-6,10H2,1-2H3
• InChIKey: JQOQANWXOISEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-[5-(propan-2-yl)-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-isopropyl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(5-isopropyl-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): 4.315341
• LogD (pH = 7.4): 4.3120522
• Log P: 4.315848
• 摩尔折射率: 103.1906 cm^3
• 极化性: 39.63231 Å^3
• 极化表面积: 84.51 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.62
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 3