N-(3-fluorophenyl)-3-[methyl(quinolin-3-ylmethyl)amino]propanamide

• ChemBase编号: 383996
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: n1c2c(cc(c1)CN(CCC(=O)Nc1cc(F)ccc1)C)cccc2
• Canonical SMILES: CN(Cc1cnc2c(c1)cccc2)CCC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O/c1-24(10-9-20(25)23-18-7-4-6-17(21)12-18)14-15-11-16-5-2-3-8-19(16)22-13-15/h2-8,11-13H,9-10,14H2,1H3,(H,23,25)
• InChIKey: JHICVAZXGBHQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-3-[methyl(quinolin-3-ylmethyl)amino]propanamide
• IUPAC传统名: N-(3-fluorophenyl)-3-[methyl(quinolin-3-ylmethyl)amino]propanamide
• 别名: N-(3-fluorophenyl)-3-[methyl(quinolin-3-ylmethyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 13.593476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4012071
• LogD (pH = 7.4): 2.129852
• Log P: 3.3642972
• 摩尔折射率: 97.7997 cm^3
• 极化性: 38.122177 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.64
• LOG S: -4.77
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6