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

• ChemBase编号: 359722
• 分子式: C28H31F2N3O3
• 平均质量: 495.5608464
• 单一同位素质量: 495.23334831
• SMILES: c12CN(Cc3ccc(OC(F)F)cc3)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1)F
• InChI: InChI=1S/C28H31F2N3O3/c29-28(30)36-24-6-3-21(4-7-24)18-33-14-15-34-27-8-5-22(16-23(27)20-33)19-32-12-9-25(10-13-32)35-26-2-1-11-31-17-26/h1-8,11,16-17,25,28H,9-10,12-15,18-20H2
• InChIKey: KRTJTFPGTURXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(difluoromethoxy)phenyl]methyl}-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[4-(difluoromethoxy)phenyl]methyl}-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[4-(difluoromethoxy)benzyl]-7-{[4-(3-pyridinyloxy)-1-piperidinyl]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): 0.48516765
• LogD (pH = 7.4): 3.5945396
• Log P: 4.454942
• 摩尔折射率: 134.5496 cm^3
• 极化性: 51.880543 Å^3
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.86
• LOG S: -4.0
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 7