N-cyclohexyl-3-({[4-(1,3-thiazol-4-yl)phenyl]carbamoyl}amino)propanamide

• ChemBase ID: 725348
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: n1c(c2ccc(NC(=O)NCCC(=O)NC3CCCCC3)cc2)csc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ncsc1)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C19H24N4O2S/c24-18(22-15-4-2-1-3-5-15)10-11-20-19(25)23-16-8-6-14(7-9-16)17-12-26-13-21-17/h6-9,12-13,15H,1-5,10-11H2,(H,22,24)(H2,20,23,25)
• InChIKey: SWHBHUZVSYTVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-({[4-(1,3-thiazol-4-yl)phenyl]carbamoyl}amino)propanamide
• IUPAC Traditional name: N-cyclohexyl-3-({[4-(1,3-thiazol-4-yl)phenyl]carbamoyl}amino)propanamide
• Synonyms: N~1~-cyclohexyl-N~3~-({[4-(1,3-thiazol-4-yl)phenyl]amino}carbonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.222776
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7238872
• LogD (pH = 7.4): 2.7239537
• Log P: 2.7239552
• Molar Refractivity: 102.9841 cm^3
• Polarizability: 40.27442 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.43
• LOG S: -4.84
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6