4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1-methylimidazolidin-2-one

• ChemBase编号: 735988
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C15H19N3O4/c1-17-9-11(16-15(17)20)14(19)18-7-10(8-18)22-13-6-4-3-5-12(13)21-2/h3-6,10-11H,7-9H2,1-2H3,(H,16,20)
• InChIKey: GSMZGCDRSDMSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1-methylimidazolidin-2-one
• IUPAC传统名: 4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1-methylimidazolidin-2-one
• 别名: 4-{[3-(2-methoxyphenoxy)-1-azetidinyl]carbonyl}-1-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 12.960284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15936105
• LogD (pH = 7.4): -0.1593621
• Log P: -0.15936102
• 摩尔折射率: 78.0258 cm^3
• 极化性: 30.423586 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4