methyl 4-(5-methyl-4-{[methyl(oxolan-3-yl)amino]methyl}-1,3-oxazol-2-yl)benzoate

• ChemBase ID: 430498
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(C1CCOC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(C1COCC1)C
• InChI: InChI=1S/C18H22N2O4/c1-12-16(10-20(2)15-8-9-23-11-15)19-17(24-12)13-4-6-14(7-5-13)18(21)22-3/h4-7,15H,8-11H2,1-3H3
• InChIKey: SPMIPPMQGPQAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-methyl-4-{[methyl(oxolan-3-yl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-methyl-4-{[methyl(oxolan-3-yl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• Synonyms: methyl 4-(5-methyl-4-{[methyl(tetrahydro-3-furanyl)amino]methyl}-1,3-oxazol-2-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34622765
• LogD (pH = 7.4): 1.8469483
• Log P: 2.0670407
• Molar Refractivity: 100.6746 cm^3
• Polarizability: 35.31195 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.03
• LOG S: -1.98
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5