2-(2-chlorophenoxy)-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 441709
• 分子式: C26H28ClN3O3
• 平均质量: 465.97182
• 单一同位素质量: 465.18191945
• SMILES: N1(C(=O)COc2c(Cl)cccc2)Cc2c(OCC1)ccc(c2)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(CCO2)C(=O)COc1ccccc1Cl)CCc1ccccn1
• InChI: InChI=1S/C26H28ClN3O3/c1-29(13-11-22-6-4-5-12-28-22)17-20-9-10-24-21(16-20)18-30(14-15-32-24)26(31)19-33-25-8-3-2-7-23(25)27/h2-10,12,16H,11,13-15,17-19H2,1H3
• InChIKey: FCPGGQTYIJIXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: ({4-[(2-chlorophenoxy)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methyl[2-(2-pyridinyl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 16.518347
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58188486
• LogD (pH = 7.4): 2.250252
• Log P: 3.699971
• 摩尔折射率: 129.3086 cm^3
• 极化性: 50.349968 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.93
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8