2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 323536
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: N1(CC(=O)N(Cc2ncc[nH]2)C)CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F)Cc1[nH]ccn1
• InChI: InChI=1S/C22H23FN4O2/c1-26(14-21-24-10-11-25-21)22(28)15-27-12-16-6-2-5-9-19(16)29-20(13-27)17-7-3-4-8-18(17)23/h2-11,20H,12-15H2,1H3,(H,24,25)
• InChIKey: FTGYTBUGOLVABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• 别名: 2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.607357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7660573
• LogD (pH = 7.4): 2.2474892
• Log P: 2.3099508
• 摩尔折射率: 108.1887 cm^3
• 极化性: 41.554375 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.03
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5