1-(2-fluoro-4-methoxyphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 545487
• 分子式: C13H17FN4O3
• 平均质量: 296.2974832
• 单一同位素质量: 296.12846864
• SMILES: C1(=O)N(CCNC(=O)Nc2c(cc(cc2)OC)F)CCN1
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C13H17FN4O3/c1-21-9-2-3-11(10(14)8-9)17-12(19)15-4-6-18-7-5-16-13(18)20/h2-3,8H,4-7H2,1H3,(H,16,20)(H2,15,17,19)
• InChIKey: PNRCXCFVGITKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methoxyphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(2-fluoro-4-methoxyphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-(2-fluoro-4-methoxyphenyl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.707905
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.05026157
• LogD (pH = 7.4): 0.050241645
• Log P: 0.050261836
• 摩尔折射率: 75.0687 cm^3
• 极化性: 27.665136 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.74
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5