2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide

• ChemBase编号: 762612
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)CC
• InChI: InChI=1S/C20H24ClN3O3/c1-3-24(4-2)19(26)13-23-7-8-27-20-15(12-23)9-14(10-18(20)25)17-6-5-16(21)11-22-17/h5-6,9-11,25H,3-4,7-8,12-13H2,1-2H3
• InChIKey: LOMOPIFYCKGSLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4558325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8524939
• LogD (pH = 7.4): 2.5092158
• Log P: 2.5333378
• 摩尔折射率: 105.6853 cm^3
• 极化性: 42.11075 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.02
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5