3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 618154
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(c2cc(NC(=O)NCCCc3c(onc3C)C)c(cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1cc(ccc1C)N1CCCC1=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H26N4O3/c1-13-8-9-16(24-11-5-7-19(24)25)12-18(13)22-20(26)21-10-4-6-17-14(2)23-27-15(17)3/h8-9,12H,4-7,10-11H2,1-3H3,(H2,21,22,26)
• InChIKey: GWYYPXZIUDTUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.443237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0964131
• LogD (pH = 7.4): 2.0964663
• Log P: 2.0964675
• 摩尔折射率: 105.5616 cm^3
• 极化性: 38.751694 Å^3
• 极化表面积: 87.47 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.03
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6