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

• ChemBase编号: 841993
• 分子式: C19H22FNO2
• 平均质量: 315.3818832
• 单一同位素质量: 315.16345717
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCCF
• Canonical SMILES: FCCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H22FNO2/c1-14-5-2-3-6-17(14)15-11-16-13-21(8-4-7-20)9-10-23-19(16)18(22)12-15/h2-3,5-6,11-12,22H,4,7-10,13H2,1H3
• InChIKey: KFKNJMLWMONSHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.650655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6676309
• LogD (pH = 7.4): 3.320001
• Log P: 3.7034774
• 摩尔折射率: 90.7188 cm^3
• 极化性: 35.841743 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.49
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3