4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1-phenylcyclopentyl)methyl]benzamide

• ChemBase编号: 540071
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCC2(c3ccccc3)CCCC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-17-9-10-18(15-20(17)26-14-13-24-22(26)28)21(27)25-16-23(11-5-6-12-23)19-7-3-2-4-8-19/h2-4,7-10,15H,5-6,11-14,16H2,1H3,(H,24,28)(H,25,27)
• InChIKey: VVZRYPOKXOLRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1-phenylcyclopentyl)methyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1-phenylcyclopentyl)methyl]benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[(1-phenylcyclopentyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.817889
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5628848
• LogD (pH = 7.4): 3.562885
• Log P: 3.562885
• 摩尔折射率: 110.2947 cm^3
• 极化性: 41.963108 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.75
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5