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

• ChemBase编号: 563355
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-2-18-11-19(24-23-18)13-25-6-7-27-21-16(12-25)8-15(10-20(21)26)14-4-3-5-17(22)9-14/h3-5,8-11,26H,2,6-7,12-13H2,1H3,(H,23,24)
• InChIKey: BUWDELJBVLOYCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6067355
• LogD (pH = 7.4): 4.2893696
• Log P: 4.3137155
• 摩尔折射率: 108.4127 cm^3
• 极化性: 42.578037 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: 3.5
• LOG S: -3.98
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4