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

• ChemBase编号: 539937
• 分子式: C14H15ClFN3O3
• 平均质量: 327.7386032
• 单一同位素质量: 327.07859726
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(c(Cl)ccc1)F)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1cccc(c1F)Cl
• InChI: InChI=1S/C14H15ClFN3O3/c1-18-10(13(21)19(2)14(18)22)6-11(20)17-7-8-4-3-5-9(15)12(8)16/h3-5,10H,6-7H2,1-2H3,(H,17,20)
• InChIKey: KVOLTMPISOSRCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.694767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81203717
• LogD (pH = 7.4): 0.812037
• Log P: 0.81203717
• 摩尔折射率: 77.7215 cm^3
• 极化性: 29.718475 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.87
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4