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

• ChemBase编号: 441282
• 分子式: C26H26F2N4O2
• 平均质量: 464.5070464
• 单一同位素质量: 464.20238253
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1F)F)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H26F2N4O2/c27-22-5-3-4-21(25(22)28)26(33)32-14-15-34-23-8-7-19(16-20(23)18-32)17-30-10-12-31(13-11-30)24-6-1-2-9-29-24/h1-9,16H,10-15,17-18H2
• InChIKey: NFARHNVDXLJKDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.992731
• LogD (pH = 7.4): 3.7281933
• Log P: 4.008341
• 摩尔折射率: 127.7173 cm^3
• 极化性: 47.403545 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.97
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4