1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-6-methoxyhexan-1-one

• ChemBase编号: 598578
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H26N2O4/c1-26-10-4-2-3-7-20(25)23-9-11-27-21-18(15-23)12-17(13-19(21)24)16-6-5-8-22-14-16/h5-6,8,12-14,24H,2-4,7,9-11,15H2,1H3
• InChIKey: RBUGVMUPGOOJLE-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]-6-methoxyhexan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methoxyhexan-1-one
• 别名: 4-(6-methoxyhexanoyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1196132
• LogD (pH = 7.4): 2.175499
• Log P: 2.179018
• 摩尔折射率: 103.4361 cm^3
• 极化性: 41.23758 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.09
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7