N-{[5-(3-chlorophenyl)furan-2-yl]methyl}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 854146
• 分子式: C18H18ClN3O4
• 平均质量: 375.80622
• 单一同位素质量: 375.09858375
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1oc(cc1)c1cc(Cl)ccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClN3O4/c1-21-14(17(24)22(2)18(21)25)9-16(23)20-10-13-6-7-15(26-13)11-4-3-5-12(19)8-11/h3-8,14H,9-10H2,1-2H3,(H,20,23)
• InChIKey: ACTDMAFZBVSGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-chlorophenyl)furan-2-yl]methyl}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-{[5-(3-chlorophenyl)furan-2-yl]methyl}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-{[5-(3-chlorophenyl)-2-furyl]methyl}-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.2968084
• LogD (pH = 7.4): 1.2968076
• Log P: 1.2968084
• 摩尔折射率: 94.9097 cm^3
• 极化性: 37.682552 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.102337
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 0.84
• LOG S: -2.66
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4