3-[(2R)-2-amino-2-cyclohexylacetamido]-N-(3-methoxyphenyl)benzamide

• ChemBase ID: 406029
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(Nc1cc(C(=O)Nc2cc(OC)ccc2)ccc1)[C@@H](C1CCCCC1)N
• Canonical SMILES: COc1cccc(c1)NC(=O)c1cccc(c1)NC(=O)[C@@H](C1CCCCC1)N
• InChI: InChI=1S/C22H27N3O3/c1-28-19-12-6-11-18(14-19)24-21(26)16-9-5-10-17(13-16)25-22(27)20(23)15-7-3-2-4-8-15/h5-6,9-15,20H,2-4,7-8,23H2,1H3,(H,24,26)(H,25,27)/t20-/m1/s1
• InChIKey: FSIYVSKFOHHSBH-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-2-amino-2-cyclohexylacetamido]-N-(3-methoxyphenyl)benzamide
• IUPAC Traditional name: 3-[(2R)-2-amino-2-cyclohexylacetamido]-N-(3-methoxyphenyl)benzamide
• Synonyms: 3-{[(2R)-2-amino-2-cyclohexylacetyl]amino}-N-(3-methoxyphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.905509
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9235665
• LogD (pH = 7.4): 2.566166
• Log P: 3.5472794
• Molar Refractivity: 111.7677 cm^3
• Polarizability: 42.178486 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.56
• LOG S: -5.02
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6