3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-(5-methylpyridin-3-yl)urea

• ChemBase编号: 422386
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1cc(cnc1)C)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)Nc1cncc(c1)C
• InChI: InChI=1S/C14H20N4O3/c1-10-5-11(8-15-7-10)16-14(20)17-12-6-13(19)18(9-12)3-4-21-2/h5,7-8,12H,3-4,6,9H2,1-2H3,(H2,16,17,20)
• InChIKey: AGKXEFATYGFCOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-(5-methylpyridin-3-yl)urea
• IUPAC传统名: 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-(5-methylpyridin-3-yl)urea
• 别名: N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-N'-(5-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.156063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48024496
• LogD (pH = 7.4): -0.4075322
• Log P: -0.40649214
• 摩尔折射率: 78.523 cm^3
• 极化性: 29.491364 Å^3
• 极化表面积: 83.56 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: 2
• Log P: -0.16
• LOG S: -2.51
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5