{4-[3-(3-fluorophenyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 680543
• 分子式: C23H20FNO3
• 平均质量: 377.4082032
• 单一同位素质量: 377.14272173
• SMILES: N1(C(=O)c2cc(c3cc(F)ccc3)ccc2)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H20FNO3/c24-21-6-2-4-18(13-21)17-3-1-5-19(12-17)23(27)25-9-10-28-22-8-7-16(15-26)11-20(22)14-25/h1-8,11-13,26H,9-10,14-15H2
• InChIKey: CNQLHJJGUXUOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(3-fluorophenyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[3-(3-fluorophenyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: {4-[(3'-fluorobiphenyl-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6890926
• LogD (pH = 7.4): 3.6890926
• Log P: 3.6890926
• 摩尔折射率: 106.2051 cm^3
• 极化性: 41.26923 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3