N-{5-[(2S)-2-amino-3-methoxypropanamido]-2-methoxyphenyl}benzamide

• ChemBase ID: 738091
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: C(=O)(Nc1cc(NC(=O)c2ccccc2)c(cc1)OC)[C@@H](N)COC
• Canonical SMILES: COC[C@@H](C(=O)Nc1ccc(c(c1)NC(=O)c1ccccc1)OC)N
• InChI: InChI=1S/C18H21N3O4/c1-24-11-14(19)18(23)20-13-8-9-16(25-2)15(10-13)21-17(22)12-6-4-3-5-7-12/h3-10,14H,11,19H2,1-2H3,(H,20,23)(H,21,22)/t14-/m0/s1
• InChIKey: AIAZIOMRDFFZFC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(2S)-2-amino-3-methoxypropanamido]-2-methoxyphenyl}benzamide
• IUPAC Traditional name: N-{5-[(2S)-2-amino-3-methoxypropanamido]-2-methoxyphenyl}benzamide
• Synonyms: N-(5-{[(2S)-2-amino-3-methoxypropanoyl]amino}-2-methoxyphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151907
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6519262
• LogD (pH = 7.4): 0.9861843
• Log P: 1.3860207
• Molar Refractivity: 97.0662 cm^3
• Polarizability: 36.246227 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.06
• LOG S: -3.06
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 7