4-(2,3-dihydro-1H-isoindole-2-sulfonyl)-N-[(2R)-oxolan-2-ylmethyl]benzamide

• ChemBase ID: 514169
• Molecular Formular: C20H22N2O4S
• Molecular Mass: 386.46468
• Monoisotopic Mass: 386.13002819
• SMILES: S(=O)(=O)(N1Cc2c(C1)cccc2)c1ccc(C(=O)NC[C@@H]2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1Cc2c(C1)cccc2)NC[C@H]1CCCO1
• InChI: InChI=1S/C20H22N2O4S/c23-20(21-12-18-6-3-11-26-18)15-7-9-19(10-8-15)27(24,25)22-13-16-4-1-2-5-17(16)14-22/h1-2,4-5,7-10,18H,3,6,11-14H2,(H,21,23)/t18-/m1/s1
• InChIKey: QBERTKPSVRNERG-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-isoindole-2-sulfonyl)-N-[(2R)-oxolan-2-ylmethyl]benzamide
• IUPAC Traditional name: 4-(1,3-dihydroisoindole-2-sulfonyl)-N-[(2R)-oxolan-2-ylmethyl]benzamide
• Synonyms: 4-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)-N-[(2R)-tetrahydro-2-furanylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.948934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9952344
• LogD (pH = 7.4): 1.9952344
• Log P: 1.9952345
• Molar Refractivity: 103.4063 cm^3
• Polarizability: 40.164837 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.69
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4