1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 524754
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(c2ncccn2)CCC1)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCN(CC1)c1ncccn1)c1ccccc1C
• InChI: InChI=1S/C25H31N5O4/c1-19-7-3-4-8-20(19)25(18-22(32)30(23(25)33)15-16-34-2)17-21(31)28-11-6-12-29(14-13-28)24-26-9-5-10-27-24/h3-5,7-10H,6,11-18H2,1-2H3
• InChIKey: PMFUMBLNZFJNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-(2-methoxyethyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• LogD (pH = 7.4): 1.247639
• Log P: 1.2476666
• 摩尔折射率: 128.3396 cm^3
• 极化性: 48.57699 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.579659
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2454834

Provided by Chembridge

• Log P: 1.01
• LOG S: -3.68
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0