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

• ChemBase编号: 349157
• 分子式: C27H30F2N4O2
• 平均质量: 480.5495064
• 单一同位素质量: 480.23368266
• SMILES: N1(c2ncccc2)CCN(Cc2cc3CN(Cc4c(OC(F)F)cccc4)CCOc3cc2)CC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1)F
• InChI: InChI=1S/C27H30F2N4O2/c28-27(29)35-25-6-2-1-5-22(25)19-32-15-16-34-24-9-8-21(17-23(24)20-32)18-31-11-13-33(14-12-31)26-7-3-4-10-30-26/h1-10,17,27H,11-16,18-20H2
• InChIKey: XHOMYUVAIZLMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(difluoromethoxy)phenyl]methyl}-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[2-(difluoromethoxy)phenyl]methyl}-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[2-(difluoromethoxy)benzyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.312449
• LogD (pH = 7.4): 4.81036
• Log P: 5.135428
• 摩尔折射率: 133.4275 cm^3
• 极化性: 50.496323 Å^3
• 极化表面积: 41.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.47
• 极化表面积: 41.07 Å^2
• 可自由旋转的化学键: 7