5-(2,6-dimethylphenoxymethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 381547
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NCCN1CCNC1=O
• InChI: InChI=1S/C18H22N4O4/c1-12-4-3-5-13(2)16(12)25-11-14-10-15(21-26-14)17(23)19-6-8-22-9-7-20-18(22)24/h3-5,10H,6-9,11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: BRVDEAHUPJUSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.073768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.275748
• LogD (pH = 7.4): 1.2757399
• Log P: 1.2757481
• 摩尔折射率: 96.0335 cm^3
• 极化性: 35.69917 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.57
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7