2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(oxan-4-yl)acetamide

• ChemBase编号: 326706
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: C1(Oc2c(CN(C1)CC(=O)NC1CCOCC1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CN1Cc2ccccc2OC(C1)c1ccccc1F)NC1CCOCC1
• InChI: InChI=1S/C22H25FN2O3/c23-19-7-3-2-6-18(19)21-14-25(13-16-5-1-4-8-20(16)28-21)15-22(26)24-17-9-11-27-12-10-17/h1-8,17,21H,9-15H2,(H,24,26)
• InChIKey: HPUDIOJTDXIXJO-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-(oxan-4-yl)acetamide
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxan-4-yl)acetamide
• 别名: 2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.622887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4717574
• LogD (pH = 7.4): 2.332141
• Log P: 2.3682914
• 摩尔折射率: 104.8731 cm^3
• 极化性: 40.637165 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.81
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4