methyl 3-({[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate

• ChemBase ID: 317350
• Molecular Formular: C21H23NO6S
• Molecular Mass: 417.47542
• Monoisotopic Mass: 417.12460846
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)CCC(=O)OC)cc2)cc1)C
• Canonical SMILES: COC(=O)CCC(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H23NO6S/c1-27-21(24)10-9-20(23)22-13-17-12-16-11-15(5-8-19(16)28-17)14-3-6-18(7-4-14)29(2,25)26/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: VCGKQWUWPLJWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• IUPAC Traditional name: methyl 3-({[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• Synonyms: methyl 4-[({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amino]-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.247911
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3953836
• LogD (pH = 7.4): 1.3953836
• Log P: 1.3953836
• Molar Refractivity: 107.6968 cm^3
• Polarizability: 43.909927 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.08
• LOG S: -4.49
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6