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

• ChemBase编号: 851278
• 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)Cc1c(nc[nH]1)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H19ClN4O2/c1-12-17(23-11-22-12)10-24-4-5-26-19-14(9-24)6-13(7-18(19)25)16-3-2-15(20)8-21-16/h2-3,6-8,11,25H,4-5,9-10H2,1H3,(H,22,23)
• InChIKey: DJMNHUXWKFZCLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2037766
• LogD (pH = 7.4): 2.2780395
• Log P: 2.3587034
• 摩尔折射率: 100.5243 cm^3
• 极化性: 39.86511 Å^3
• 极化表面积: 74.27 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: 2
• Log P: 1.4
• LOG S: -2.09
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 3