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

• ChemBase编号: 408357
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: c12CN(Cc3cc4c(OCO4)cc3)CCOc1ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30FN3O3/c29-24-3-5-25(6-4-24)32-11-9-30(10-12-32)17-21-1-7-26-23(15-21)19-31(13-14-33-26)18-22-2-8-27-28(16-22)35-20-34-27/h1-8,15-16H,9-14,17-20H2
• InChIKey: FUZKLIBDTOAGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1,3-benzodioxol-5-ylmethyl)-7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-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): 1.5740972
• LogD (pH = 7.4): 4.2851624
• Log P: 4.7554913
• 摩尔折射率: 134.7821 cm^3
• 极化性: 51.605324 Å^3
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -3.43
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 5