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

• ChemBase编号: 460398
• 分子式: C27H24N2O3
• 平均质量: 424.49106
• 单一同位素质量: 424.17869264
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cccc(c1)Oc1ccccc1)c1ccccn1
• InChI: InChI=1S/C27H24N2O3/c30-26-17-21(25-11-4-5-12-28-25)16-22-19-29(13-14-31-27(22)26)18-20-7-6-10-24(15-20)32-23-8-2-1-3-9-23/h1-12,15-17,30H,13-14,18-19H2
• InChIKey: UTBMRNOAQUQHPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.455968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.991115
• LogD (pH = 7.4): 5.2228518
• Log P: 5.322045
• 摩尔折射率: 124.5365 cm^3
• 极化性: 49.79788 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.72
• LOG S: -5.25
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5