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

• ChemBase编号: 742129
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCc1c[nH]nc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CCc1c[nH]nc1
• InChI: InChI=1S/C20H20ClN3O2/c21-18-3-1-2-15(9-18)16-8-17-13-24(5-4-14-11-22-23-12-14)6-7-26-20(17)19(25)10-16/h1-3,8-12,25H,4-7,13H2,(H,22,23)
• InChIKey: JLLZIWUSWUENKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[2-(1H-pyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[2-(1H-pyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-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: 9.649981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6251014
• LogD (pH = 7.4): 3.339827
• Log P: 3.7367923
• 摩尔折射率: 104.0718 cm^3
• 极化性: 40.740044 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: 3.03
• LOG S: -3.48
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4