(2S)-2-[({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)amino]-4-methylpentanamide

• ChemBase ID: 644376
• Molecular Formular: C21H28ClN3O4
• Molecular Mass: 421.91772
• Monoisotopic Mass: 421.17683407
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN[C@H](C(=O)N)CC(C)C)OCC(=C)Cl
• Canonical SMILES: COc1cc2cc(CN[C@H](C(=O)N)CC(C)C)c(nc2cc1OC)OCC(=C)Cl
• InChI: InChI=1S/C21H28ClN3O4/c1-12(2)6-17(20(23)26)24-10-15-7-14-8-18(27-4)19(28-5)9-16(14)25-21(15)29-11-13(3)22/h7-9,12,17,24H,3,6,10-11H2,1-2,4-5H3,(H2,23,26)/t17-/m0/s1
• InChIKey: FCRVKIZBLTUZJM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)amino]-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-[({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)amino]-4-methylpentanamide
• Synonyms: N~2~-({2-[(2-chloro-2-propen-1-yl)oxy]-6,7-dimethoxy-3-quinolinyl}methyl)-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995207
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0263577
• LogD (pH = 7.4): 2.734814
• Log P: 3.2726212
• Molar Refractivity: 112.8836 cm^3
• Polarizability: 45.387302 Å^3
• Polar Surface Area: 95.7 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.98
• LOG S: -3.26
• Polar Surface Area: 95.7 Å^2
• Rotatable Bonds: 8