methyl 2-[(2-cyclohexyl-1,3-benzoxazol-6-yl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase ID: 317510
• Molecular Formular: C20H26N2O4S
• Molecular Mass: 390.49644
• Monoisotopic Mass: 390.16132832
• SMILES: n1c(oc2c1ccc(C(=O)NC(C(=O)OC)CCSC)c2)C1CCCCC1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C20H26N2O4S/c1-25-20(24)16(10-11-27-2)21-18(23)14-8-9-15-17(12-14)26-19(22-15)13-6-4-3-5-7-13/h8-9,12-13,16H,3-7,10-11H2,1-2H3,(H,21,23)
• InChIKey: ABUKKTIJOQAFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-cyclohexyl-1,3-benzoxazol-6-yl)formamido]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-[(2-cyclohexyl-1,3-benzoxazol-6-yl)formamido]-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-[(2-cyclohexyl-1,3-benzoxazol-6-yl)carbonyl]methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4748154
• LogD (pH = 7.4): 3.4748187
• Log P: 3.4748187
• Molar Refractivity: 104.7774 cm^3
• Polarizability: 41.78258 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -6.46
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6