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

• ChemBase编号: 480463
• 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)Cc1cn(nc1)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1cnn(c1)C
• InChI: InChI=1S/C19H19ClN4O2/c1-23-10-13(8-22-23)11-24-4-5-26-19-15(12-24)6-14(7-18(19)25)17-3-2-16(20)9-21-17/h2-3,6-10,25H,4-5,11-12H2,1H3
• InChIKey: BQHXZCSTENSNSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8418214
• LogD (pH = 7.4): 2.8016722
• Log P: 2.8536623
• 摩尔折射率: 112.0039 cm^3
• 极化性: 39.853336 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.98
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3