3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 862553
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NCc2n(cnc2)CCOC)cc1
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C18H23N5O3/c1-26-10-9-22-13-19-11-16(22)12-20-18(25)21-14-4-6-15(7-5-14)23-8-2-3-17(23)24/h4-7,11,13H,2-3,8-10,12H2,1H3,(H2,20,21,25)
• InChIKey: FYGXXBLFONEUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.678198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33935943
• LogD (pH = 7.4): 0.10114134
• Log P: 0.1325709
• 摩尔折射率: 98.7537 cm^3
• 极化性: 36.756855 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.65
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7