4-[(2,6-difluorophenyl)methyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 345761
• 分子式: C25H27F2N5O
• 平均质量: 451.5115864
• 单一同位素质量: 451.21836695
• SMILES: c1(CN2Cc3c(OCC2)ccc(c3)CN2CCN(c3ncccn3)CC2)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1)F
• InChI: InChI=1S/C25H27F2N5O/c26-22-3-1-4-23(27)21(22)18-31-13-14-33-24-6-5-19(15-20(24)17-31)16-30-9-11-32(12-10-30)25-28-7-2-8-29-25/h1-8,15H,9-14,16-18H2
• InChIKey: WMBOLWKHHVTMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-difluorophenyl)methyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,6-difluorophenyl)methyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,6-difluorobenzyl)-7-{[4-(2-pyrimidinyl)-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): 2.0018065
• LogD (pH = 7.4): 3.8385932
• Log P: 4.030236
• 摩尔折射率: 125.8419 cm^3
• 极化性: 47.02393 Å^3
• 极化表面积: 44.73 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: 3.48
• LOG S: -3.52
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5