methyl (2S)-2-{[2-(1H-1,3-benzodiazol-1-ylmethyl)-1,3-oxazol-4-yl]formamido}-3-methylbutanoate

• ChemBase ID: 638661
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H20N4O4/c1-11(2)16(18(24)25-3)21-17(23)13-9-26-15(20-13)8-22-10-19-12-6-4-5-7-14(12)22/h4-7,9-11,16H,8H2,1-3H3,(H,21,23)/t16-/m0/s1
• InChIKey: ANVVSWYJIAQMTM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[2-(1H-1,3-benzodiazol-1-ylmethyl)-1,3-oxazol-4-yl]formamido}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{[2-(1,3-benzodiazol-1-ylmethyl)-1,3-oxazol-4-yl]formamido}-3-methylbutanoate
• Synonyms: methyl N-{[2-(1H-benzimidazol-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.434384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4853967
• LogD (pH = 7.4): 1.7575309
• Log P: 1.7630146
• Molar Refractivity: 92.4605 cm^3
• Polarizability: 36.663246 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.3
• LOG S: -4.06
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 5