3-[3-({[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 704751
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(NC(c1cc(c(cc1)OC)F)C)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NC(c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C20H24FN3O3/c1-13(15-8-9-18(27-3)17(21)12-15)23-20(26)24-16-6-4-5-14(11-16)7-10-19(25)22-2/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)
• InChIKey: HTFOQTFSRBDIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC传统名: 3-[3-({[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• 别名: 3-{3-[({[1-(3-fluoro-4-methoxyphenyl)ethyl]amino}carbonyl)amino]phenyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.47308
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7262158
• LogD (pH = 7.4): 2.7262156
• Log P: 2.7262158
• 摩尔折射率: 102.8329 cm^3
• 极化性: 38.548798 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 2.0
• LOG S: -3.63
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7