6-(benzyloxy)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 452588
• 分子式: C23H26N4O5
• 平均质量: 438.47634
• 单一同位素质量: 438.19031995
• SMILES: N1(C(=O)CN2C(=O)OCC2)CC(=O)N(CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C(N1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1)CN1CCOC1=O
• InChI: InChI=1S/C23H26N4O5/c28-21(15-25-9-10-31-23(25)30)27-14-20(32-17-18-5-2-1-3-6-18)13-26(22(29)16-27)12-19-7-4-8-24-11-19/h1-8,11,20H,9-10,12-17H2
• InChIKey: HZWRVQXRPUJHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Log P: 0.17415607
• 摩尔折射率: 115.1273 cm^3
• 极化性: 44.723423 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.239418
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10188378
• LogD (pH = 7.4): 0.17314646

Provided by Chembridge

• Log P: 2.61
• LOG S: -1.17
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0