N-[3-({[(2S)-2-hydroxy-2-phenylethyl]carbamoyl}amino)-2-methylphenyl]cyclopentanecarboxamide

• ChemBase ID: 463261
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(Nc1c(c(NC(=O)NC[C@H](c2ccccc2)O)ccc1)C)C1CCCC1
• Canonical SMILES: O[C@@H](c1ccccc1)CNC(=O)Nc1cccc(c1C)NC(=O)C1CCCC1
• InChI: InChI=1S/C22H27N3O3/c1-15-18(24-21(27)17-10-5-6-11-17)12-7-13-19(15)25-22(28)23-14-20(26)16-8-3-2-4-9-16/h2-4,7-9,12-13,17,20,26H,5-6,10-11,14H2,1H3,(H,24,27)(H2,23,25,28)/t20-/m1/s1
• InChIKey: RWABSIKRQASBOU-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(2S)-2-hydroxy-2-phenylethyl]carbamoyl}amino)-2-methylphenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[3-({[(2S)-2-hydroxy-2-phenylethyl]carbamoyl}amino)-2-methylphenyl]cyclopentanecarboxamide
• Synonyms: N-{3-[({[(2S)-2-hydroxy-2-phenylethyl]amino}carbonyl)amino]-2-methylphenyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.284298
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 3.6152902
• LogD (pH = 7.4): 3.6152897
• Log P: 3.6152902
• Molar Refractivity: 111.5749 cm^3
• Polarizability: 41.67574 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 3.84
• LOG S: -5.26
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 6