7-(3-chlorophenyl)-4-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 483513
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClN3O2/c1-16-13-24-26(14-16)7-3-6-25-8-9-28-22-19(15-25)10-18(12-21(22)27)17-4-2-5-20(23)11-17/h2,4-5,10-14,27H,3,6-9,15H2,1H3
• InChIKey: AHRUNSGFDATQHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.649441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.139827
• LogD (pH = 7.4): 3.8464928
• Log P: 4.224115
• 摩尔折射率: 123.9158 cm^3
• 极化性: 44.3462 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.42
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5