{4-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol

• ChemBase编号: 489728
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C(c1cccnc1)O
• InChI: InChI=1S/C23H24N2O3/c1-27-21-6-2-4-17(12-21)15-25-10-11-28-22-8-7-18(13-20(22)16-25)23(26)19-5-3-9-24-14-19/h2-9,12-14,23,26H,10-11,15-16H2,1H3
• InChIKey: SUHAJKLOGVNKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• 别名: [4-(3-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](3-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.490644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2635844
• LogD (pH = 7.4): 2.7621083
• Log P: 2.9514663
• 摩尔折射率: 109.1125 cm^3
• 极化性: 42.422573 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.24
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4