1-(4-ethoxy-2-fluorophenyl)-3-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]urea

• ChemBase编号: 621919
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)Nc1c(cc(cc1)OCC)F
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCCc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C20H23FN4O2/c1-3-25-18-8-6-5-7-17(18)23-19(25)11-12-22-20(26)24-16-10-9-14(27-4-2)13-15(16)21/h5-10,13H,3-4,11-12H2,1-2H3,(H2,22,24,26)
• InChIKey: SBEFSZHVBMDGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-2-fluorophenyl)-3-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]urea
• IUPAC传统名: 1-(4-ethoxy-2-fluorophenyl)-3-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]urea
• 别名: N-(4-ethoxy-2-fluorophenyl)-N'-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.747339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1772375
• LogD (pH = 7.4): 3.3416972
• Log P: 3.3443198
• 摩尔折射率: 103.1174 cm^3
• 极化性: 39.706066 Å^3
• 极化表面积: 68.18 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: 3.91
• LOG S: -5.24
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7