N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 540035
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: n1c(c(sc1)CCC(=O)NC(Cn1cncc1)c1ccccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cncc1)CCc1scnc1C
• InChI: InChI=1S/C18H20N4OS/c1-14-17(24-13-20-14)7-8-18(23)21-16(11-22-10-9-19-12-22)15-5-3-2-4-6-15/h2-6,9-10,12-13,16H,7-8,11H2,1H3,(H,21,23)
• InChIKey: DXFMQYJFEFGUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.461411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5545806
• LogD (pH = 7.4): 2.0193145
• Log P: 2.0860658
• Molar Refractivity: 94.6468 cm^3
• Polarizability: 36.278107 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.24
• LOG S: -2.74
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7