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

• ChemBase ID: 502774
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C16H17N3O3S/c1-10-14(23-9-18-10)5-6-15(20)17-8-16-19-12-7-11(21-2)3-4-13(12)22-16/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,20)
• InChIKey: XDRCRNUBBQEHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.528402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.381152
• LogD (pH = 7.4): 1.3814794
• Log P: 1.3814865
• Molar Refractivity: 85.4914 cm^3
• Polarizability: 34.061596 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -2.83
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6