1-[2-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 623614
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(noc1CNCCN1C(=O)NCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CNCCN1CCNC1=O
• InChI: InChI=1S/C15H19N5O3/c1-22-12-4-2-11(3-5-12)14-18-13(23-19-14)10-16-6-8-20-9-7-17-15(20)21/h2-5,16H,6-10H2,1H3,(H,17,21)
• InChIKey: DLNDFUKZAVVCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]imidazolidin-2-one
• 别名: 1-[2-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.52333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54514796
• LogD (pH = 7.4): 0.6564458
• Log P: 0.74881655
• 摩尔折射率: 95.0181 cm^3
• 极化性: 32.456387 Å^3
• 极化表面积: 92.52 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: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.15
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 7