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

• ChemBase编号: 388339
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C(C(=O)NC(C)C)C
• Canonical SMILES: CC(NC(=O)C(N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)C)C
• InChI: InChI=1S/C20H24ClN3O3/c1-12(2)23-20(26)13(3)24-6-7-27-19-15(11-24)8-14(9-18(19)25)17-5-4-16(21)10-22-17/h4-5,8-10,12-13,25H,6-7,11H2,1-3H3,(H,23,26)
• InChIKey: LCHPUZIPEASAHV-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-(propan-2-yl)propanamide
• IUPAC传统名: 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-isopropylpropanamide
• 别名: 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 9.455829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2285166
• LogD (pH = 7.4): 2.912348
• Log P: 2.938193
• 摩尔折射率: 104.9527 cm^3
• 极化性: 42.11075 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 2.69
• LOG S: -4.34
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4