4-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 673776
• Molecular Formular: C19H18N2O5S
• Molecular Mass: 386.42162
• Monoisotopic Mass: 386.09364269
• SMILES: S1(=O)(=O)CCN(C(=O)c2cc3oc(nc3cc2)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H18N2O5S/c1-25-15-4-2-3-13(11-15)18-20-16-6-5-14(12-17(16)26-18)19(22)21-7-9-27(23,24)10-8-21/h2-6,11-12H,7-10H2,1H3
• InChIKey: NYHDBLDWHWNGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 6-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-2-(3-methoxyphenyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1453128
• LogD (pH = 7.4): 1.1453136
• Log P: 1.1453136
• Molar Refractivity: 108.7615 cm^3
• Polarizability: 40.27725 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.01
• LOG S: -2.88
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 3