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

• ChemBase编号: 439345
• 分子式: C26H30FN3O2
• 平均质量: 435.5337032
• 单一同位素质量: 435.23220544
• SMILES: c12CN(Cc3oc(cc3)C)CCOc1ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(o1)C
• InChI: InChI=1S/C26H30FN3O2/c1-20-2-8-25(32-20)19-29-14-15-31-26-9-3-21(16-22(26)18-29)17-28-10-12-30(13-11-28)24-6-4-23(27)5-7-24/h2-9,16H,10-15,17-19H2,1H3
• InChIKey: MKOZLPWZEOUZDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-[(5-methylfuran-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-[(5-methyl-2-furyl)methyl]-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): 0.95863456
• LogD (pH = 7.4): 3.8513384
• Log P: 4.392066
• 摩尔折射率: 126.5558 cm^3
• 极化性: 47.770958 Å^3
• 极化表面积: 32.09 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: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -4.27
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 5