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

• ChemBase编号: 512155
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C(=O)CN2CCCC2)C1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)CN1CCCC1
• InChI: InChI=1S/C20H22ClN3O3/c21-16-3-4-17(22-11-16)14-9-15-12-24(7-8-27-20(15)18(25)10-14)19(26)13-23-5-1-2-6-23/h3-4,9-11,25H,1-2,5-8,12-13H2
• InChIKey: BGZOHIAZLHGXRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.460858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09819176
• LogD (pH = 7.4): 1.7831862
• Log P: 2.0774562
• 摩尔折射率: 103.7291 cm^3
• 极化性: 41.384388 Å^3
• 极化表面积: 65.9 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: 2.13
• LOG S: -3.85
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3