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

• ChemBase编号: 641523
• 分子式: C24H26FN5O3
• 平均质量: 451.4933432
• 单一同位素质量: 451.20196794
• SMILES: c1(nonc1C)N1CCN(C(=O)CN2CC(Oc3c(C2)cccc3)c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nonc1C)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C24H26FN5O3/c1-17-24(27-33-26-17)30-12-10-29(11-13-30)23(31)16-28-14-18-6-2-5-9-21(18)32-22(15-28)19-7-3-4-8-20(19)25/h2-9,22H,10-16H2,1H3
• InChIKey: PUCRAFZUONWLNW-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-(4-methyl-1,2,5-oxadiazol-3-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-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]ethanone
• 别名: 2-(2-fluorophenyl)-4-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1-piperazinyl]-2-oxoethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.590835
• LogD (pH = 7.4): 2.6253345
• Log P: 2.6836941
• 摩尔折射率: 123.1185 cm^3
• 极化性: 45.75119 Å^3
• 极化表面积: 74.94 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: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.03
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4