N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

• ChemBase ID: 530126
• Molecular Formular: C18H18N2O5S
• Molecular Mass: 374.41092
• Monoisotopic Mass: 374.09364269
• SMILES: S(=O)(=O)(c1cc2NC(=O)COc2cc1)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H18N2O5S/c21-18-11-25-17-6-5-14(8-15(17)20-18)26(22,23)19-9-12-7-13-3-1-2-4-16(13)24-10-12/h1-6,8,12,19H,7,9-11H2,(H,20,21)
• InChIKey: UNIFRURTXKIWGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-oxo-2,4-dihydro-1,4-benzoxazine-6-sulfonamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.25985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3727738
• LogD (pH = 7.4): 1.3722465
• Log P: 1.3727806
• Molar Refractivity: 96.3517 cm^3
• Polarizability: 37.39262 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -3.6
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 3