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

• ChemBase编号: 326680
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)Cn2ncnc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)Cn1cncn1
• InChI: InChI=1S/C18H17N5O3/c24-16-7-14(13-2-1-3-19-8-13)6-15-9-22(4-5-26-18(15)16)17(25)10-23-12-20-11-21-23/h1-3,6-8,11-12,24H,4-5,9-10H2
• InChIKey: FXJHRJDONBUBQO-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-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 7-pyridin-3-yl-4-(1H-1,2,4-triazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.60131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29463416
• LogD (pH = 7.4): 0.3507218
• Log P: 0.35424358
• 摩尔折射率: 105.9027 cm^3
• 极化性: 36.86579 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.86
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3