N-[(5-chloro-2-propoxyphenyl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 535144
• 分子式: C17H22ClN3O4
• 平均质量: 367.82728
• 单一同位素质量: 367.12988388
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(ccc(c1)Cl)OCCC)C)C
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)CC1N(C)C(=O)N(C1=O)C)Cl
• InChI: InChI=1S/C17H22ClN3O4/c1-4-7-25-14-6-5-12(18)8-11(14)10-19-15(22)9-13-16(23)21(3)17(24)20(13)2/h5-6,8,13H,4,7,9-10H2,1-3H3,(H,19,22)
• InChIKey: BPKSGQAOZBODDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-propoxyphenyl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[(5-chloro-2-propoxyphenyl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-(5-chloro-2-propoxybenzyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.062969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3909943
• LogD (pH = 7.4): 1.3909942
• Log P: 1.3909943
• 摩尔折射率: 93.2409 cm^3
• 极化性: 36.11371 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.62
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7