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

• ChemBase编号: 491768
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: c12CN(CC(C)C)CCOc1ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C26H36N2O2/c1-21(2)17-28-14-15-29-26-9-8-23(16-24(26)19-28)18-27-12-10-25(11-13-27)30-20-22-6-4-3-5-7-22/h3-9,16,21,25H,10-15,17-20H2,1-2H3
• InChIKey: JZESSNCNEIJBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-isobutyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9364937
• LogD (pH = 7.4): 2.507609
• Log P: 4.4568057
• 摩尔折射率: 124.4699 cm^3
• 极化性: 48.69735 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.7
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6