2-{2-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 682554
• 分子式: C28H26N2O5
• 平均质量: 470.51644
• 单一同位素质量: 470.18417194
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C28H26N2O5/c31-24(12-10-19-6-2-1-3-7-19)20-11-13-25-21(16-20)17-29(14-15-35-25)26(32)18-30-27(33)22-8-4-5-9-23(22)28(30)34/h1-9,11,13,16,24,31H,10,12,14-15,17-18H2
• InChIKey: GYZBUFNLPOAPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{2-[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}isoindole-1,3-dione
• 别名: 2-{2-[7-(1-hydroxy-3-phenylpropyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.364435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1808891
• LogD (pH = 7.4): 3.1808891
• Log P: 3.1808891
• 摩尔折射率: 131.4732 cm^3
• 极化性: 49.746674 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.69
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6