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

• ChemBase编号: 676500
• 分子式: C19H20F3NO2
• 平均质量: 351.3628096
• 单一同位素质量: 351.14461355
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCC(F)(F)F
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCC(F)(F)F)c1ccccc1C
• InChI: InChI=1S/C19H20F3NO2/c1-13-4-2-3-5-16(13)14-10-15-12-23(7-6-19(20,21)22)8-9-25-18(15)17(24)11-14/h2-5,10-11,24H,6-9,12H2,1H3
• InChIKey: BAMRWLAHZGTAFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.646413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1722665
• LogD (pH = 7.4): 4.3345866
• Log P: 4.4203935
• 摩尔折射率: 91.1551 cm^3
• 极化性: 35.263878 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: 4.04
• LOG S: -4.2
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3