1-[2-(benzyloxy)ethyl]-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 488038
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(c2cc(NC(=O)NCCOCc3ccccc3)ccc2)C(=O)CCC1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(C)CCC1=O)NCCOCc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-16-10-11-20(25)24(16)19-9-5-8-18(14-19)23-21(26)22-12-13-27-15-17-6-3-2-4-7-17/h2-9,14,16H,10-13,15H2,1H3,(H2,22,23,26)
• InChIKey: KBQPZIDRDZALKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzyloxy)ethyl]-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[2-(benzyloxy)ethyl]-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[2-(benzyloxy)ethyl]-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.271017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5239387
• LogD (pH = 7.4): 2.5239382
• Log P: 2.5239387
• 摩尔折射率: 105.4435 cm^3
• 极化性: 39.982796 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.66
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7