N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 429887
• Molecular Formular: C24H24N2O5S
• Molecular Mass: 452.52276
• Monoisotopic Mass: 452.14059288
• SMILES: c1(noc2c1CCCC2)C(=O)NCC1Oc2c(cc(c3ccc(S(=O)(=O)C)cc3)cc2)C1
• Canonical SMILES: O=C(c1noc2c1CCCC2)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C24H24N2O5S/c1-32(28,29)19-9-6-15(7-10-19)16-8-11-21-17(12-16)13-18(30-21)14-25-24(27)23-20-4-2-3-5-22(20)31-26-23/h6-12,18H,2-5,13-14H2,1H3,(H,25,27)
• InChIKey: WNEPNKVSCYRUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.473261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.245545
• LogD (pH = 7.4): 3.2455416
• Log P: 3.245545
• Molar Refractivity: 121.2886 cm^3
• Polarizability: 47.628242 Å^3
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.14
• LOG S: -6.25
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 4