2-(4-fluorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 324486
• 分子式: C28H29FN2O4
• 平均质量: 476.5392632
• 单一同位素质量: 476.21113564
• SMILES: c12c(c(cc(c2)c2cnccc2)OCC2OCCCC2)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccnc1
• InChI: InChI=1S/C28H29FN2O4/c29-24-8-6-20(7-9-24)14-27(32)31-11-13-34-28-23(18-31)15-22(21-4-3-10-30-17-21)16-26(28)35-19-25-5-1-2-12-33-25/h3-4,6-10,15-17,25H,1-2,5,11-14,18-19H2
• InChIKey: VJAYXFXVRDVESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(4-fluorophenyl)acetyl]-7-(3-pyridinyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.865084
• LogD (pH = 7.4): 3.9236085
• Log P: 3.9244218
• 摩尔折射率: 130.6026 cm^3
• 极化性: 51.665024 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.85
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6