(2S)-3-(4-hydroxyphenyl)-2-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]formamido}propanamide

• ChemBase ID: 746120
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cnc(s1)CN1CCCC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H22N4O3S/c19-17(24)14(9-12-3-5-13(23)6-4-12)21-18(25)15-10-20-16(26-15)11-22-7-1-2-8-22/h3-6,10,14,23H,1-2,7-9,11H2,(H2,19,24)(H,21,25)/t14-/m0/s1
• InChIKey: JYJSIUHBVJPPHO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]formamido}propanamide
• Synonyms: N-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503979
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.20446996
• LogD (pH = 7.4): 0.79482967
• Log P: 0.85172105
• Molar Refractivity: 99.4369 cm^3
• Polarizability: 37.944828 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.02
• LOG S: -2.22
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 7