7-(3-chlorophenyl)-4-[(3-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 794323
• 分子式: C22H21ClN2O2
• 平均质量: 380.86734
• 单一同位素质量: 380.1291556
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1ncccc1C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1ncccc1C
• InChI: InChI=1S/C22H21ClN2O2/c1-15-4-3-7-24-20(15)14-25-8-9-27-22-18(13-25)10-17(12-21(22)26)16-5-2-6-19(23)11-16/h2-7,10-12,26H,8-9,13-14H2,1H3
• InChIKey: RAONZKKBBTYLPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.815625
• LogD (pH = 7.4): 4.60259
• Log P: 4.6348453
• 摩尔折射率: 107.9915 cm^3
• 极化性: 43.04699 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -2.56
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3