2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 542283
• 分子式: C26H27FN4O2
• 平均质量: 446.5165832
• 单一同位素质量: 446.21180434
• SMILES: N1(CC(=O)N2CCN(c3ncccc3)CC2)CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C26H27FN4O2/c27-22-9-3-2-8-21(22)24-18-29(17-20-7-1-4-10-23(20)33-24)19-26(32)31-15-13-30(14-16-31)25-11-5-6-12-28-25/h1-12,24H,13-19H2
• InChIKey: NHEQCZMYCYVVDD-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]-1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(2-fluorophenyl)-4-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-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): 1.7859094
• LogD (pH = 7.4): 3.6455104
• Log P: 3.7458062
• 摩尔折射率: 125.9995 cm^3
• 极化性: 47.929523 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 3.6
• LOG S: -4.97
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4