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

• ChemBase编号: 587123
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: c12c(OCCN(C1)CC)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: CCN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C24H32N2O2/c1-2-25-14-15-27-24-9-8-21(16-22(24)18-25)17-26-12-10-23(11-13-26)28-19-20-6-4-3-5-7-20/h3-9,16,23H,2,10-15,17-19H2,1H3
• InChIKey: SUVSKQSWBIFVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-ethyl-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): -1.2923743
• LogD (pH = 7.4): 2.083903
• Log P: 3.5693104
• 摩尔折射率: 115.4743 cm^3
• 极化性: 45.00581 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.88
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5