N-methyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 467996
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C1(=O)N(c2ccc(CC(=O)N(Cc3c4c(nccc4)ccc3)C)cc2)CCN1
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C22H22N4O2/c1-25(15-17-4-2-6-20-19(17)5-3-11-23-20)21(27)14-16-7-9-18(10-8-16)26-13-12-24-22(26)28/h2-11H,12-15H2,1H3,(H,24,28)
• InChIKey: HBXLPHRQKRKVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]-N-(quinolin-5-ylmethyl)acetamide
• 别名: N-methyl-2-[4-(2-oxo-1-imidazolidinyl)phenyl]-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9358282
• LogD (pH = 7.4): 1.9536805
• Log P: 1.9539135
• 摩尔折射率: 107.0984 cm^3
• 极化性: 42.238594 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.71
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5