2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 740779
• 分子式: C21H23F3N2O4
• 平均质量: 424.4135296
• 单一同位素质量: 424.16099189
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)CC(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C21H23F3N2O4/c1-14-11-26(12-16-6-7-17(28-2)9-19(16)29-14)13-20(27)25-10-15-4-3-5-18(8-15)30-21(22,23)24/h3-9,14H,10-13H2,1-2H3,(H,25,27)
• InChIKey: GSMUXQRPZFZFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(trifluoromethoxy)benzyl]acetamide

理论计算性质

Provided by Chembridge

• LOG S: -4.01
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 4.68

JChem

• 摩尔折射率: 100.4633 cm^3
• 极化性: 39.798756 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.445816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0815928
• LogD (pH = 7.4): 3.8655121
• Log P: 3.8946517