4-(3-fluoropyridine-4-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 698761
• 分子式: C22H19FN2O3
• 平均质量: 378.3962632
• 单一同位素质量: 378.1379707
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1)c1c(F)cncc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccncc1F)c1ccccc1C
• InChI: InChI=1S/C22H19FN2O3/c1-14-4-2-3-5-17(14)15-10-16-13-25(8-9-28-21(16)20(26)11-15)22(27)18-6-7-24-12-19(18)23/h2-7,10-12,26H,8-9,13H2,1H3
• InChIKey: DDZMZZCRBZSEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluoropyridine-4-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(3-fluoropyridine-4-carbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(3-fluoroisonicotinoyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4485672
• LogD (pH = 7.4): 3.4461749
• Log P: 3.448626
• 摩尔折射率: 104.2544 cm^3
• 极化性: 40.28681 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.2
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2