3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-fluoro-4-methoxyphenyl)-3-methylurea

• ChemBase编号: 581104
• 分子式: C14H17FN4O3
• 平均质量: 308.3081832
• 单一同位素质量: 308.12846864
• SMILES: C(=O)(Nc1c(cc(cc1)OC)F)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccc(cc1F)OC)C
• InChI: InChI=1S/C14H17FN4O3/c1-4-12-17-18-13(22-12)8-19(2)14(20)16-11-6-5-9(21-3)7-10(11)15/h5-7H,4,8H2,1-3H3,(H,16,20)
• InChIKey: ULKLTUFQZWQZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-fluoro-4-methoxyphenyl)-3-methylurea
• IUPAC传统名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-fluoro-4-methoxyphenyl)-3-methylurea
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-(2-fluoro-4-methoxyphenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.620844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91247296
• LogD (pH = 7.4): 0.9124485
• Log P: 0.9124733
• 摩尔折射率: 80.0035 cm^3
• 极化性: 28.827948 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.35
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5