3-[(4-methoxyphenyl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 346180
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(cc(no1)Cc1ccc(cc1)OC)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(c1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C17H20N4O4/c1-24-14-4-2-12(3-5-14)10-13-11-15(25-20-13)16(22)18-6-8-21-9-7-19-17(21)23/h2-5,11H,6-10H2,1H3,(H,18,22)(H,19,23)
• InChIKey: RDXADHBGUKETSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-(4-methoxybenzyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.40814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10429101
• LogD (pH = 7.4): 0.104254104
• Log P: 0.10429187
• 摩尔折射率: 91.0239 cm^3
• 极化性: 33.94 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: 1.1
• LOG S: -4.38
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6