1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 539883
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)COc2cnccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)COc1cccnc1
• InChI: InChI=1S/C21H19N3O4/c25-19-10-16(15-3-1-5-22-11-15)9-17-13-24(7-8-27-21(17)19)20(26)14-28-18-4-2-6-23-12-18/h1-6,9-12,25H,7-8,13-14H2
• InChIKey: JGQYBCUGRIOKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: 7-pyridin-3-yl-4-[(pyridin-3-yloxy)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.112495
• LogD (pH = 7.4): 1.2331319
• Log P: 1.2375594
• 摩尔折射率: 102.1315 cm^3
• 极化性: 40.71088 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.76
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 4