1-[2-({[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 715282
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1(=O)N(CCN1)CCNCc1c(OC(CC)C)c(OC)ccc1
• Canonical SMILES: CCC(Oc1c(CNCCN2CCNC2=O)cccc1OC)C
• InChI: InChI=1S/C17H27N3O3/c1-4-13(2)23-16-14(6-5-7-15(16)22-3)12-18-8-10-20-11-9-19-17(20)21/h5-7,13,18H,4,8-12H2,1-3H3,(H,19,21)
• InChIKey: ZHJHRRKMWYHGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({[3-methoxy-2-(sec-butoxy)phenyl]methyl}amino)ethyl]imidazolidin-2-one
• 别名: 1-{2-[(2-sec-butoxy-3-methoxybenzyl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.428277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1661401
• LogD (pH = 7.4): 0.5556218
• Log P: 1.4763019
• 摩尔折射率: 89.8185 cm^3
• 极化性: 35.081455 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.23
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9