1-{2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 861615
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCN1C(=O)CCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CCN1CCCC1=O
• InChI: InChI=1S/C20H22ClN3O3/c21-16-3-4-17(22-12-16)14-10-15-13-23(6-7-24-5-1-2-19(24)26)8-9-27-20(15)18(25)11-14/h3-4,10-12,25H,1-2,5-9,13H2
• InChIKey: DJGAKIYFYFGYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.45671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95060337
• LogD (pH = 7.4): 2.091134
• Log P: 2.1738708
• 摩尔折射率: 103.6735 cm^3
• 极化性: 41.38445 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.41
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4