4-[(4-hydroxyphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 319854
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H20N2O3/c24-19-5-3-15(4-6-19)13-23-8-9-26-21-18(14-23)10-17(11-20(21)25)16-2-1-7-22-12-16/h1-7,10-12,24-25H,8-9,13-14H2
• InChIKey: NHYFHNJGPZCQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxyphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(4-hydroxyphenyl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(4-hydroxybenzyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.243247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6138598
• LogD (pH = 7.4): 2.9882026
• Log P: 3.1323419
• 摩尔折射率: 100.6486 cm^3
• 极化性: 40.034546 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -1.71
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3