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

• ChemBase ID: 367098
• Molecular Formular: C27H29NO4S
• Molecular Mass: 463.58846
• Monoisotopic Mass: 463.18172941
• SMILES: C(=O)(N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H29NO4S/c29-27(17-20-10-11-25-26(16-20)32-19-31-25)28(22-6-1-2-7-22)18-21-5-3-8-23(15-21)30-13-12-24-9-4-14-33-24/h3-5,8-11,14-16,22H,1-2,6-7,12-13,17-19H2
• InChIKey: XUHAXSZIDPGJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.23
• LOG S: -6.75
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 9

JChem

• H Donor: 0
• LogD (pH = 5.5): 5.7221565
• LogD (pH = 7.4): 5.7221565
• Log P: 5.7221565
• Molar Refractivity: 128.605 cm^3
• Polarizability: 50.116314 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 4