(2S)-2-({[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl}amino)-3-phenylpropanamide

• ChemBase编号: 817043
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(c(cc2c1ccc(c2)C)CN[C@H](C(=O)N)Cc1ccccc1)OCC=C
• Canonical SMILES: C=CCOc1nc2ccc(cc2cc1CN[C@H](C(=O)N)Cc1ccccc1)C
• InChI: InChI=1S/C23H25N3O2/c1-3-11-28-23-19(14-18-12-16(2)9-10-20(18)26-23)15-25-21(22(24)27)13-17-7-5-4-6-8-17/h3-10,12,14,21,25H,1,11,13,15H2,2H3,(H2,24,27)/t21-/m0/s1
• InChIKey: JXQCDGJKKVCWKA-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl}amino)-3-phenylpropanamide
• IUPAC传统名: (2S)-2-({[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl}amino)-3-phenylpropanamide
• 别名: N-{[2-(allyloxy)-6-methyl-3-quinolinyl]methyl}-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 15.825039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1405492
• LogD (pH = 7.4): 3.8186085
• Log P: 4.266838
• 摩尔折射率: 111.2276 cm^3
• 极化性: 44.410076 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.65
• LOG S: -3.39
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 9