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

• ChemBase编号: 329593
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCCc1ncccc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CN1Cc2ccccc2OC(C1)c1ccccc1F)NCCc1ccccn1
• InChI: InChI=1S/C24H24FN3O2/c25-21-10-3-2-9-20(21)23-16-28(15-18-7-1-4-11-22(18)30-23)17-24(29)27-14-12-19-8-5-6-13-26-19/h1-11,13,23H,12,14-17H2,(H,27,29)
• InChIKey: SYVQGGFDGYULRK-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-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.613535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3667486
• LogD (pH = 7.4): 3.2012947
• Log P: 3.2323906
• 摩尔折射率: 113.0305 cm^3
• 极化性: 43.83071 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.1
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6