2-(4-acetylphenoxy)-1-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 851014
• 分子式: C28H29NO5
• 平均质量: 459.53356
• 单一同位素质量: 459.20457303
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C28H29NO5/c1-20(30)22-8-11-25(12-9-22)34-19-28(32)29-15-16-33-27-14-10-23(17-24(27)18-29)26(31)13-7-21-5-3-2-4-6-21/h2-6,8-12,14,17,26,31H,7,13,15-16,18-19H2,1H3
• InChIKey: VCYYDTYORFLUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 1-(4-{2-[7-(1-hydroxy-3-phenylpropyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.445393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.637012
• LogD (pH = 7.4): 3.637012
• Log P: 3.637012
• 摩尔折射率: 130.1857 cm^3
• 极化性: 50.347763 Å^3
• 极化表面积: 76.07 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: 1
• Log P: 3.72
• LOG S: -5.3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8