N-cyclopentyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 458337
• Molecular Formular: C26H27NO4S
• Molecular Mass: 449.56188
• Monoisotopic Mass: 449.16607935
• SMILES: C(=O)(N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H27NO4S/c28-26(20-10-11-24-25(16-20)31-18-30-24)27(21-6-1-2-7-21)17-19-5-3-8-22(15-19)29-13-12-23-9-4-14-32-23/h3-5,8-11,14-16,21H,1-2,6-7,12-13,17-18H2
• InChIKey: OFYDKQHEEDRMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-cyclopentyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-cyclopentyl-N-{3-[2-(2-thienyl)ethoxy]benzyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.741991
• LogD (pH = 7.4): 5.741991
• Log P: 5.741991
• Molar Refractivity: 124.5536 cm^3
• Polarizability: 48.062107 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.72
• LOG S: -5.9
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8