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

• ChemBase编号: 748363
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCc1c[nH]nc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CCc1c[nH]nc1
• InChI: InChI=1S/C19H19ClN4O2/c20-16-1-2-17(21-11-16)14-7-15-12-24(4-3-13-9-22-23-10-13)5-6-26-19(15)18(25)8-14/h1-2,7-11,25H,3-6,12H2,(H,22,23)
• InChIKey: IYGXPOYVSPBKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-[2-(1H-pyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-[2-(1H-pyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-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: 9.464324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9322071
• LogD (pH = 7.4): 2.6020854
• Log P: 2.8708007
• 摩尔折射率: 101.5429 cm^3
• 极化性: 39.859356 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.55
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4