(4R)-4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one

• ChemBase编号: 4498
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: CCCCOc1c(OC)ccc(C[C@H]2NC(=O)NC2)c1
• Canonical SMILES: CCCCOc1cc(ccc1OC)C[C@@H]1CNC(=O)N1
• InChI: InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1
• InChIKey: PDMUULPVBYQBBK-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one
• IUPAC传统名: (4R)-4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one
• 别名: (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one

登记号

• PubChem SID: 99443313; 160967930
• PubChem CID: 6603746

理论计算性质

JChem

• Acid pKa: 13.346526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9934512
• LogD (pH = 7.4): 1.9934508
• Log P: 1.9934512
• 摩尔折射率: 76.8048 cm^3
• 极化性: 29.877747 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.94
• LOG S: -2.99
• 溶解度: 2.88e-01 g/l

详细说明

DrugBank - DB06842

Drug information: experimental