N-cyclohexyl-3-{[(2-cyclopropylphenyl)carbamoyl]amino}propanamide

• ChemBase ID: 556541
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C(=O)(Nc1c(C2CC2)cccc1)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)Nc1ccccc1C1CC1
• InChI: InChI=1S/C19H27N3O2/c23-18(21-15-6-2-1-3-7-15)12-13-20-19(24)22-17-9-5-4-8-16(17)14-10-11-14/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,21,23)(H2,20,22,24)
• InChIKey: AGJQFULNFZLCAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[(2-cyclopropylphenyl)carbamoyl]amino}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{[(2-cyclopropylphenyl)carbamoyl]amino}propanamide
• Synonyms: N~1~-cyclohexyl-N~3~-{[(2-cyclopropylphenyl)amino]carbonyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.595087
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.81337
• LogD (pH = 7.4): 2.8133698
• Log P: 2.81337
• Molar Refractivity: 95.4001 cm^3
• Polarizability: 36.27342 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.26
• LOG S: -4.39
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6