3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 339600
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: C(=O)(N1CC(c2c(C)cccc2)(CC1)O)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C21H24N2O4/c1-14-5-3-4-6-16(14)21(25)7-8-23(13-21)20(24)22-17-12-19-18(11-15(17)2)26-9-10-27-19/h3-6,11-12,25H,7-10,13H2,1-2H3,(H,22,24)
• InChIKey: BSYUKUNHIMCFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide
• Synonyms: 3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.37346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7710798
• LogD (pH = 7.4): 2.7710793
• Log P: 2.7710798
• Molar Refractivity: 103.792 cm^3
• Polarizability: 39.192997 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -4.13
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2