N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 594344
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C14H20N4O4/c1-9-4-5-11(22-9)10(17(2)3)6-15-12(19)8-18-13(20)7-16-14(18)21/h4-5,10H,6-8H2,1-3H3,(H,15,19)(H,16,21)
• InChIKey: JSTZEESRGWFWSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.717108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3304658
• LogD (pH = 7.4): -1.6654141
• Log P: -1.269135
• 摩尔折射率: 78.5888 cm^3
• 极化性: 30.065231 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.19
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 6