3-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 325462
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: N1(c2cc(NC(=O)NCCc3nc(on3)CO)ccc2C)C(=O)CCC1
• Canonical SMILES: OCc1onc(n1)CCNC(=O)Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C17H21N5O4/c1-11-4-5-12(9-13(11)22-8-2-3-16(22)24)19-17(25)18-7-6-14-20-15(10-23)26-21-14/h4-5,9,23H,2-3,6-8,10H2,1H3,(H2,18,19,25)
• InChIKey: VTKSRLMMKKJPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.763944
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.73305213
• LogD (pH = 7.4): 0.7330503
• Log P: 0.73305213
• 摩尔折射率: 95.9915 cm^3
• 极化性: 35.05907 Å^3
• 极化表面积: 120.59 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: 6
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.26
• 极化表面积: 120.59 Å^2
• 可自由旋转的化学键: 6