methyl (2S)-3-methyl-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate

• ChemBase ID: 414260
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H26N2O5/c1-13(2)19(21(25)26-3)22-20(24)18-11-17(28-23-18)12-27-16-9-8-14-6-4-5-7-15(14)10-16/h8-11,13,19H,4-7,12H2,1-3H3,(H,22,24)/t19-/m0/s1
• InChIKey: HCYRGABIHJBSIX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate
• Synonyms: methyl N-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.241211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8171518
• LogD (pH = 7.4): 3.8171463
• Log P: 3.817152
• Molar Refractivity: 103.8818 cm^3
• Polarizability: 39.608566 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.37
• LOG S: -5.59
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 6