N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-cyclopentyl-4-methoxybenzamide

• ChemBase ID: 787840
• Molecular Formular: C28H29NO5
• Molecular Mass: 459.53356
• Monoisotopic Mass: 459.20457303
• SMILES: C(=O)(N(Cc1cc(OCc2cc3c(OCO3)cc2)ccc1)C1CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N(C1CCCC1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29NO5/c1-31-24-12-10-22(11-13-24)28(30)29(23-6-2-3-7-23)17-20-5-4-8-25(15-20)32-18-21-9-14-26-27(16-21)34-19-33-26/h4-5,8-16,23H,2-3,6-7,17-19H2,1H3
• InChIKey: ASPMHKMTMQPTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-cyclopentyl-4-methoxybenzamide
• IUPAC Traditional name: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-cyclopentyl-4-methoxybenzamide
• Synonyms: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-N-cyclopentyl-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.382777
• LogD (pH = 7.4): 5.382777
• Log P: 5.382777
• Molar Refractivity: 129.2615 cm^3
• Polarizability: 50.157375 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.73
• LOG S: -5.29
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7