2-methyl-N-(4-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]carbamoyl}phenyl)furan-3-carboxamide

• ChemBase ID: 863120
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(C(=O)Nc2ccc(C(=O)N[C@H](c3ncccc3C)C)cc2)c(occ1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccoc1C)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C21H21N3O3/c1-13-5-4-11-22-19(13)14(2)23-20(25)16-6-8-17(9-7-16)24-21(26)18-10-12-27-15(18)3/h4-12,14H,1-3H3,(H,23,25)(H,24,26)/t14-/m0/s1
• InChIKey: AYEDAHUFXJEUNC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(4-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]carbamoyl}phenyl)furan-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-(4-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]carbamoyl}phenyl)furan-3-carboxamide
• Synonyms: 2-methyl-N-[4-({[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}carbonyl)phenyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1017659
• LogD (pH = 7.4): 3.1490653
• Log P: 3.149712
• Molar Refractivity: 104.6983 cm^3
• Polarizability: 38.549885 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -2.45
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5