2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide

• ChemBase编号: 328830
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1oc(cc1)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1ccc(o1)C
• InChI: InChI=1S/C14H19N3O4/c1-9-4-5-10(21-9)6-7-15-12(18)8-11-13(19)17(3)14(20)16(11)2/h4-5,11H,6-8H2,1-3H3,(H,15,18)
• InChIKey: XCIRPMVNDLZNBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6149417
• LogD (pH = 7.4): -0.6149418
• Log P: -0.6149417
• 摩尔折射率: 75.1063 cm^3
• 极化性: 28.538328 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.97
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5