N-cyclopropyl-N-({4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]phenyl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 468508
• Molecular Formular: C29H26N2O6
• Molecular Mass: 498.52654
• Monoisotopic Mass: 498.17908656
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCOc1ccc(CN(C(=O)c2cc3c(OCO3)cc2)C2CC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCCCN1C(=O)c2c(C1=O)cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H26N2O6/c32-27(20-8-13-25-26(16-20)37-18-36-25)31(21-9-10-21)17-19-6-11-22(12-7-19)35-15-3-14-30-28(33)23-4-1-2-5-24(23)29(30)34/h1-2,4-8,11-13,16,21H,3,9-10,14-15,17-18H2
• InChIKey: NEDLYYUVXCLXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-({4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]phenyl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-({4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-cyclopropyl-N-{4-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propoxy]benzyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7323718
• LogD (pH = 7.4): 3.732372
• Log P: 3.732372
• Molar Refractivity: 136.0916 cm^3
• Polarizability: 51.477352 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.46
• LOG S: -5.32
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 9