N-{2-[(2R)-2-amino-2-cyclohexylacetamido]-5-methoxyphenyl}-2-methylpropanamide

• ChemBase ID: 823859
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(=O)(Nc1c(NC(=O)C(C)C)cc(cc1)OC)[C@@H](C1CCCCC1)N
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)[C@@H](C1CCCCC1)N
• InChI: InChI=1S/C19H29N3O3/c1-12(2)18(23)22-16-11-14(25-3)9-10-15(16)21-19(24)17(20)13-7-5-4-6-8-13/h9-13,17H,4-8,20H2,1-3H3,(H,21,24)(H,22,23)/t17-/m1/s1
• InChIKey: LHDVNISWAIXKAM-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2R)-2-amino-2-cyclohexylacetamido]-5-methoxyphenyl}-2-methylpropanamide
• IUPAC Traditional name: N-{2-[(2R)-2-amino-2-cyclohexylacetamido]-5-methoxyphenyl}-2-methylpropanamide
• Synonyms: N-(2-{[(2R)-2-amino-2-cyclohexylacetyl]amino}-5-methoxyphenyl)-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.299161
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.31293666
• LogD (pH = 7.4): 1.9555249
• Log P: 2.9366271
• Molar Refractivity: 100.2986 cm^3
• Polarizability: 38.13704 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: 2.45
• LOG S: -3.83
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6