3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea

• ChemBase编号: 509132
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C(=O)(Nc1c(c(c2c(c1)[nH]cn2)C)C)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc2[nH]cnc2c(c1C)C)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN4O2/c1-13-14(2)19-18(22-12-23-19)10-17(13)24-20(26)25(8-9-27-3)11-15-6-4-5-7-16(15)21/h4-7,10,12H,8-9,11H2,1-3H3,(H,22,23)(H,24,26)
• InChIKey: CGURPZZABJEOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea
• IUPAC传统名: 3-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-1-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea
• 别名: N'-(4,5-dimethyl-1H-benzimidazol-6-yl)-N-(2-fluorobenzyl)-N-(2-methoxyethyl)urea

理论计算性质

JChem

• Acid pKa: 12.585244
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.703958
• LogD (pH = 7.4): 3.3999674
• Log P: 3.4580634
• 摩尔折射率: 104.2565 cm^3
• 极化性: 39.64479 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.37
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6