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

• ChemBase编号: 504346
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C(c1cccnc1)O
• InChI: InChI=1S/C23H24N2O2/c1-17-4-2-5-18(12-17)15-25-10-11-27-22-8-7-19(13-21(22)16-25)23(26)20-6-3-9-24-14-20/h2-9,12-14,23,26H,10-11,15-16H2,1H3
• InChIKey: DUINJHYKHAMKKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4943131
• LogD (pH = 7.4): 3.213477
• Log P: 3.6225588
• 摩尔折射率: 107.6905 cm^3
• 极化性: 41.687435 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.93
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4