2-[(4-methoxyphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-1,3-benzoxazole

• ChemBase ID: 439003
• Molecular Formular: C20H20N2O3S
• Molecular Mass: 368.4494
• Monoisotopic Mass: 368.11946351
• SMILES: n1c(oc2c1ccc(C(=O)N1CCSCC1)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H20N2O3S/c1-24-16-5-2-14(3-6-16)12-19-21-17-7-4-15(13-18(17)25-19)20(23)22-8-10-26-11-9-22/h2-7,13H,8-12H2,1H3
• InChIKey: USVCAXGRWPCBBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-1,3-benzoxazole
• Synonyms: 2-(4-methoxybenzyl)-6-(4-thiomorpholinylcarbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7787473
• LogD (pH = 7.4): 2.77875
• Log P: 2.77875
• Molar Refractivity: 102.5808 cm^3
• Polarizability: 40.22787 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.14
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3