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

• ChemBase编号: 514757
• 分子式: C19H20ClN3O4
• 平均质量: 389.8328
• 单一同位素质量: 389.11423382
• SMILES: N1(C(=O)C(=O)NC(C)C)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: CC(NC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C19H20ClN3O4/c1-11(2)22-18(25)19(26)23-5-6-27-17-13(10-23)7-12(8-16(17)24)15-4-3-14(20)9-21-15/h3-4,7-9,11,24H,5-6,10H2,1-2H3,(H,22,25)
• InChIKey: ANFIBCISCBWFJG-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]-2-oxo-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-isopropyl-2-oxoacetamide
• 别名: 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-isopropyl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 9.453813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0774283
• LogD (pH = 7.4): 2.0741355
• Log P: 2.0779338
• 摩尔折射率: 100.4403 cm^3
• 极化性: 39.978657 Å^3
• 极化表面积: 91.76 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: 0.98
• LOG S: -2.88
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3