7-(2-methylphenyl)-4-[2-(1H-pyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 370710
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCc1c[nH]nc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCc1c[nH]nc1)c1ccccc1C
• InChI: InChI=1S/C21H23N3O2/c1-15-4-2-3-5-19(15)17-10-18-14-24(7-6-16-12-22-23-13-16)8-9-26-21(18)20(25)11-17/h2-5,10-13,25H,6-9,14H2,1H3,(H,22,23)
• InChIKey: PCCDKLPGDWVWMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.654252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4989365
• LogD (pH = 7.4): 3.2228165
• Log P: 3.644629
• 摩尔折射率: 104.3082 cm^3
• 极化性: 40.669746 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 2.93
• LOG S: -3.24
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4