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

• ChemBase编号: 593708
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: C1(C(C1)(C)C)(C(=O)N1Cc2c(OCC1)ccc(c2)CO)c1ccc(cc1)F
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FNO3/c1-21(2)14-22(21,17-4-6-18(23)7-5-17)20(26)24-9-10-27-19-8-3-15(13-25)11-16(19)12-24/h3-8,11,25H,9-10,12-14H2,1-2H3
• InChIKey: FPDQJGUJCBOEEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.991087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2443736
• LogD (pH = 7.4): 3.2443736
• Log P: 3.2443736
• 摩尔折射率: 101.4173 cm^3
• 极化性: 39.033264 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: 3.12
• LOG S: -4.56
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3