6-[(3-methoxyphenyl)methoxy]-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 424085
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: N1(C(=O)CN2C(=O)OCC2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C26H31N3O6/c1-33-22-9-5-8-21(14-22)19-35-23-15-27(11-10-20-6-3-2-4-7-20)24(30)18-29(16-23)25(31)17-28-12-13-34-26(28)32/h2-9,14,23H,10-13,15-19H2,1H3
• InChIKey: NQSFYLHKWCSSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-4-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.242367
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5228184
• LogD (pH = 7.4): 1.5228184
• Log P: 1.5228184
• 摩尔折射率: 128.5024 cm^3
• 极化性: 49.969624 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.46
• LOG S: -2.3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 8