4-({[3-(2-fluorophenyl)propyl]carbamoyl}amino)-N,N,3-trimethylbenzamide

• ChemBase编号: 598491
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(c1cc(c(NC(=O)NCCCc2c(F)cccc2)cc1)C)N(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N(C)C)NCCCc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2/c1-14-13-16(19(25)24(2)3)10-11-18(14)23-20(26)22-12-6-8-15-7-4-5-9-17(15)21/h4-5,7,9-11,13H,6,8,12H2,1-3H3,(H2,22,23,26)
• InChIKey: OSJLPNFVOVKXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(2-fluorophenyl)propyl]carbamoyl}amino)-N,N,3-trimethylbenzamide
• IUPAC传统名: 4-({[3-(2-fluorophenyl)propyl]carbamoyl}amino)-N,N,3-trimethylbenzamide
• 别名: 4-[({[3-(2-fluorophenyl)propyl]amino}carbonyl)amino]-N,N,3-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.102529
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5129054
• LogD (pH = 7.4): 3.5129046
• Log P: 3.5129054
• 摩尔折射率: 102.5924 cm^3
• 极化性: 37.564785 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.27
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6