3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 575123
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1c(CCc2ncccc2)cccc1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)Nc1ccccc1CCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-28-13-12-25-15-18(14-20(25)26)23-21(27)24-19-8-3-2-6-16(19)9-10-17-7-4-5-11-22-17/h2-8,11,18H,9-10,12-15H2,1H3,(H2,23,24,27)
• InChIKey: UCQXHKXKCVDYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-N'-[2-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.620654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1661173
• LogD (pH = 7.4): 1.4840883
• Log P: 1.4903651
• 摩尔折射率: 107.3962 cm^3
• 极化性: 40.799576 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.82
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8