1-(4-fluoro-3-methoxyphenyl)-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 853592
• 分子式: C15H19FN4O3
• 平均质量: 322.3347632
• 单一同位素质量: 322.14411871
• SMILES: C(=O)(N(Cc1n(ccn1)C)CCO)Nc1cc(c(cc1)F)OC
• Canonical SMILES: OCCN(C(=O)Nc1ccc(c(c1)OC)F)Cc1nccn1C
• InChI: InChI=1S/C15H19FN4O3/c1-19-6-5-17-14(19)10-20(7-8-21)15(22)18-11-3-4-12(16)13(9-11)23-2/h3-6,9,21H,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: FHKXTWNBUCUVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methoxyphenyl)-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 1-(4-fluoro-3-methoxyphenyl)-3-(2-hydroxyethyl)-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N'-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.233886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.025577886
• LogD (pH = 7.4): 0.50490946
• Log P: 0.52253705
• 摩尔折射率: 84.1541 cm^3
• 极化性: 31.101242 Å^3
• 极化表面积: 79.62 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: 0.97
• LOG S: -2.38
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6