7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-[4-(methylsulfanyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 418887
• 分子式: C28H30FN3O2S
• 平均质量: 491.6201032
• 单一同位素质量: 491.20427644
• SMILES: N1(C(=O)c2ccc(SC)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C28H30FN3O2S/c1-35-26-9-3-22(4-10-26)28(33)32-16-17-34-27-11-2-21(18-23(27)20-32)19-30-12-14-31(15-13-30)25-7-5-24(29)6-8-25/h2-11,18H,12-17,19-20H2,1H3
• InChIKey: FRZDOGYFEXUHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-[4-(methylsulfanyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-[4-(methylsulfanyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-[4-(methylthio)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0981228
• LogD (pH = 7.4): 4.746774
• Log P: 5.1170707
• 摩尔折射率: 142.1032 cm^3
• 极化性: 53.49268 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.65
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4