N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide

• ChemBase ID: 514515
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: n1c(cc(o1)c1ccccc1)CN(C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(Cc1noc(c1)c1ccccc1)C)CCc1scnc1C
• InChI: InChI=1S/C18H19N3O2S/c1-13-17(24-12-19-13)8-9-18(22)21(2)11-15-10-16(23-20-15)14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3
• InChIKey: QQXOQVXSKDIBCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• IUPAC Traditional name: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• Synonyms: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(5-phenylisoxazol-3-yl)methyl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.93
• LOG S: -3.34
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 93.8663 cm^3
• Polarizability: 36.801796 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3559577
• LogD (pH = 7.4): 2.3562872
• Log P: 2.3562915