(2S)-3-(4-hydroxyphenyl)-2-[(1-methyl-4-oxo-1,4-dihydroquinolin-3-yl)formamido]propanamide

• ChemBase ID: 712464
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cn(C)c2c(c1=O)cccc2)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H19N3O4/c1-23-11-15(18(25)14-4-2-3-5-17(14)23)20(27)22-16(19(21)26)10-12-6-8-13(24)9-7-12/h2-9,11,16,24H,10H2,1H3,(H2,21,26)(H,22,27)/t16-/m0/s1
• InChIKey: QJTIDRCRFZFSRL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[(1-methyl-4-oxo-1,4-dihydroquinolin-3-yl)formamido]propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[(1-methyl-4-oxoquinolin-3-yl)formamido]propanamide
• Synonyms: N-[(1S)-2-amino-1-(4-hydroxybenzyl)-2-oxoethyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.502934
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.382358
• LogD (pH = 7.4): 1.3790125
• Log P: 1.3824049
• Molar Refractivity: 101.0473 cm^3
• Polarizability: 37.909744 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.1
• LOG S: -2.68
• Polar Surface Area: 114.42 Å^2
• Rotatable Bonds: 5