1-[(4-methoxyphenyl)methyl]-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 490700
• 分子式: C24H28N4O6
• 平均质量: 468.50232
• 单一同位素质量: 468.20088464
• SMILES: N1(C(=O)CN2C(=O)OCC2)CC(=O)N(CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C24H28N4O6/c1-32-20-4-2-18(3-5-20)12-27-13-21(34-17-19-6-8-25-9-7-19)14-28(16-23(27)30)22(29)15-26-10-11-33-24(26)31/h2-9,21H,10-17H2,1H3
• InChIKey: YTJAFYPKBUNXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-4-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.239456
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.08794274
• LogD (pH = 7.4): 0.014953825
• Log P: 0.016484808
• 摩尔折射率: 121.5905 cm^3
• 极化性: 47.26496 Å^3
• 极化表面积: 101.51 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: 7
• 质子供体: 0
• Log P: 2.52
• LOG S: -0.94
• 极化表面积: 101.51 Å^2
• 可自由旋转的化学键: 7