7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(oxan-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 655609
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C27H36N2O3/c1-2-4-22(5-3-1)21-32-26-8-12-28(13-9-26)19-23-6-7-27-24(18-23)20-29(14-17-31-27)25-10-15-30-16-11-25/h1-7,18,25-26H,8-17,19-21H2
• InChIKey: PKXSSBCWISWGID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(oxan-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(tetrahydro-2H-pyran-4-yl)-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): -2.175195
• LogD (pH = 7.4): 1.2730999
• Log P: 3.1736884
• 摩尔折射率: 129.2012 cm^3
• 极化性: 50.47545 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.86
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6