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

• ChemBase编号: 761644
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C(C(=O)N)C
• Canonical SMILES: NC(=O)C(N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C17H18ClN3O3/c1-10(17(19)23)21-4-5-24-16-12(9-21)6-11(7-15(16)22)14-3-2-13(18)8-20-14/h2-3,6-8,10,22H,4-5,9H2,1H3,(H2,19,23)
• InChIKey: CVQYVAPMXZFNMV-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]propanamide
• IUPAC传统名: 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
• 别名: 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.455686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4548002
• LogD (pH = 7.4): 1.9261794
• Log P: 1.941134
• 摩尔折射率: 90.8886 cm^3
• 极化性: 36.591484 Å^3
• 极化表面积: 88.68 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: 2
• Log P: 1.11
• LOG S: -2.68
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3