4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 785555
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c(n3ncnc3)cccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C20H20N6O2/c1-14-6-7-15(10-18(14)25-9-8-22-20(25)28)19(27)23-11-16-4-2-3-5-17(16)26-13-21-12-24-26/h2-7,10,12-13H,8-9,11H2,1H3,(H,22,28)(H,23,27)
• InChIKey: TVAGDTVWPGJKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.775474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5050402
• LogD (pH = 7.4): 1.5051364
• Log P: 1.5051376
• 摩尔折射率: 106.806 cm^3
• 极化性: 39.685085 Å^3
• 极化表面积: 92.15 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.7
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5