N-cyclopropyl-N-({4-[(2,5-dimethoxyphenyl)methoxy]phenyl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 497865
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCc2c(ccc(c2)OC)OC)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)COc1ccc(cc1)CN(C(=O)c1ccc2c(c1)OCO2)C1CC1)OC
• InChI: InChI=1S/C27H27NO6/c1-30-23-10-12-24(31-2)20(13-23)16-32-22-8-3-18(4-9-22)15-28(21-6-7-21)27(29)19-5-11-25-26(14-19)34-17-33-25/h3-5,8-14,21H,6-7,15-17H2,1-2H3
• InChIKey: TUGSKKWHVABZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-({4-[(2,5-dimethoxyphenyl)methoxy]phenyl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-({4-[(2,5-dimethoxyphenyl)methoxy]phenyl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-cyclopropyl-N-{4-[(2,5-dimethoxybenzyl)oxy]benzyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3359685
• LogD (pH = 7.4): 4.3359685
• Log P: 4.3359685
• Molar Refractivity: 126.5227 cm^3
• Polarizability: 49.00126 Å^3
• Polar Surface Area: 66.46 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: 4.63
• LOG S: -4.63
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 7