3-{[1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 571494
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C22H24N2O4/c1-14-9-19-20(28-8-7-27-19)12-18(14)22(26)24-6-5-16(13-24)10-15-3-2-4-17(11-15)21(23)25/h2-4,9,11-12,16H,5-8,10,13H2,1H3,(H2,23,25)
• InChIKey: OFIAJHSFKDGMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-3-pyrrolidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Log P: 2.4975753
• Molar Refractivity: 106.7154 cm^3
• Polarizability: 40.149036 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.491277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4975746
• LogD (pH = 7.4): 2.4975753

供应商提供(Chembridge)

• Log P: 2.81
• LOG S: -4.37
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1