(3E)-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]hex-3-en-1-one

• ChemBase编号: 565510
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H22N2O3/c1-2-3-4-7-19(24)22-9-10-25-20-17(14-22)11-16(12-18(20)23)15-6-5-8-21-13-15/h3-6,8,11-13,23H,2,7,9-10,14H2,1H3/b4-3+
• InChIKey: GQHDGDBTWPSJKC-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]hex-3-en-1-one
• IUPAC传统名: (3E)-1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]hex-3-en-1-one
• 别名: 4-[(3E)-hex-3-enoyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5512438
• LogD (pH = 7.4): 2.6071293
• Log P: 2.6106484
• 摩尔折射率: 97.8728 cm^3
• 极化性: 38.47225 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.82
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4