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

• ChemBase编号: 766108
• 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)CCn1nccc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CCn1cccn1
• InChI: InChI=1S/C19H19ClN4O2/c20-16-2-3-17(21-12-16)14-10-15-13-23(6-7-24-5-1-4-22-24)8-9-26-19(15)18(25)11-14/h1-5,10-12,25H,6-9,13H2
• InChIKey: NZYAKCJWELGSAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.45763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4574243
• LogD (pH = 7.4): 2.7916563
• Log P: 2.9309099
• 摩尔折射率: 111.4803 cm^3
• 极化性: 39.857285 Å^3
• 极化表面积: 63.41 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: 1
• Log P: 2.19
• LOG S: -2.77
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4