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

• ChemBase编号: 599842
• 分子式: C18H18ClN3O4
• 平均质量: 375.80622
• 单一同位素质量: 375.09858375
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C(=O)CNC(=O)C)C1
• Canonical SMILES: CC(=O)NCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H18ClN3O4/c1-11(23)20-9-17(25)22-4-5-26-18-13(10-22)6-12(7-16(18)24)15-3-2-14(19)8-21-15/h2-3,6-8,24H,4-5,9-10H2,1H3,(H,20,23)
• InChIKey: QJWBFCTWBCJUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.453822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82243437
• LogD (pH = 7.4): 0.8191419
• Log P: 0.8229401
• 摩尔折射率: 95.5626 cm^3
• 极化性: 38.14352 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: 0.71
• LOG S: -2.55
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3