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

• ChemBase编号: 635441
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccn1
• InChI: InChI=1S/C22H22N2O2/c1-16-5-4-6-17(11-16)14-24-9-10-26-22-19(15-24)12-18(13-21(22)25)20-7-2-3-8-23-20/h2-8,11-13,25H,9-10,14-15H2,1H3
• InChIKey: JCFLSAIZKFEXMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.459131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5020473
• LogD (pH = 7.4): 4.071556
• Log P: 4.335179
• 摩尔折射率: 103.3369 cm^3
• 极化性: 41.236286 Å^3

Provided by Chembridge

• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.25