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

• ChemBase编号: 445005
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CCc2c[nH]nc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)CCc1c[nH]nc1
• InChI: InChI=1S/C20H20N4O3/c25-18-9-16(15-2-1-5-21-12-15)8-17-13-24(6-7-27-20(17)18)19(26)4-3-14-10-22-23-11-14/h1-2,5,8-12,25H,3-4,6-7,13H2,(H,22,23)
• InChIKey: XGPCKAUQVWEDHV-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]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 4-[3-(1H-pyrazol-4-yl)propanoyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4618733
• LogD (pH = 7.4): 1.5178998
• Log P: 1.5214208
• 摩尔折射率: 101.3366 cm^3
• 极化性: 39.579823 Å^3
• 极化表面积: 91.34 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: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.67
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4