(2S)-2-amino-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 763235
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(c(onc1C)C)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
• Canonical SMILES: N[C@H](C(=O)NCc1c(C)noc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-10-14(11(2)23-21-10)9-20-17(22)15(18)7-12-8-19-16-6-4-3-5-13(12)16/h3-6,8,15,19H,7,9,18H2,1-2H3,(H,20,22)/t15-/m0/s1
• InChIKey: UEIZFQOAEVZKOC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-indol-3-yl)propanamide
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-L-tryptophanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.932265
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3445704
• LogD (pH = 7.4): 0.34991485
• Log P: 1.0130605
• Molar Refractivity: 88.7175 cm^3
• Polarizability: 34.72613 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.88
• LOG S: -2.22
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 5