4-(4-fluoro-3-methylbenzoyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 360251
• 分子式: C22H19FN2O3
• 平均质量: 378.3962632
• 单一同位素质量: 378.1379707
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccc(c(c1)C)F)c1cccnc1
• InChI: InChI=1S/C22H19FN2O3/c1-14-9-15(4-5-19(14)23)22(27)25-7-8-28-21-18(13-25)10-17(11-20(21)26)16-3-2-6-24-12-16/h2-6,9-12,26H,7-8,13H2,1H3
• InChIKey: BSNLMXBJECWTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-3-methylbenzoyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(4-fluoro-3-methylbenzoyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(4-fluoro-3-methylbenzoyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.60128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3892212
• LogD (pH = 7.4): 3.4451067
• Log P: 3.448626
• 摩尔折射率: 104.2544 cm^3
• 极化性: 40.288414 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: 2.02
• LOG S: -3.68
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2