N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-(quinolin-6-ylmethyl)benzamide

• ChemBase编号: 682262
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2cc3c(nccc3)cc2)C)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)N(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C22H22N4O2/c1-15-5-7-18(13-20(15)26-11-10-24-22(26)28)21(27)25(2)14-16-6-8-19-17(12-16)4-3-9-23-19/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,28)
• InChIKey: OHYSRWDNLDCLFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-(quinolin-6-ylmethyl)benzamide
• IUPAC传统名: N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-(quinolin-6-ylmethyl)benzamide
• 别名: N,4-dimethyl-3-(2-oxo-1-imidazolidinyl)-N-(6-quinolinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4508407
• LogD (pH = 7.4): 2.4866908
• Log P: 2.4871695
• 摩尔折射率: 108.0882 cm^3
• 极化性: 41.940784 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 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: 4