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

• ChemBase编号: 652549
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)C(n1nccc1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C(n1cccn1)C
• InChI: InChI=1S/C21H20ClN3O3/c1-14(25-7-3-6-23-25)21(27)24-8-9-28-20-17(13-24)10-16(12-19(20)26)15-4-2-5-18(22)11-15/h2-7,10-12,14,26H,8-9,13H2,1H3
• InChIKey: ZUVYZXNVQVMHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrazol-1-yl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[2-(1H-pyrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4311082
• LogD (pH = 7.4): 3.428772
• Log P: 3.4312446
• 摩尔折射率: 118.1842 cm^3
• 极化性: 42.340847 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.64
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3