N-cyclopentyl-2,2-dimethyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)oxane-4-carboxamide

• ChemBase ID: 841773
• Molecular Formular: C26H35NO3S
• Molecular Mass: 441.626
• Monoisotopic Mass: 441.23376499
• SMILES: C(=O)(N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C26H35NO3S/c1-26(2)18-21(12-15-30-26)25(28)27(22-8-3-4-9-22)19-20-7-5-10-23(17-20)29-14-13-24-11-6-16-31-24/h5-7,10-11,16-17,21-22H,3-4,8-9,12-15,18-19H2,1-2H3
• InChIKey: CFQCVRBYLNMQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2,2-dimethyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)oxane-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-2,2-dimethyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)oxane-4-carboxamide
• Synonyms: N-cyclopentyl-2,2-dimethyl-N-{3-[2-(2-thienyl)ethoxy]benzyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3827343
• LogD (pH = 7.4): 5.3827405
• Log P: 5.3827405
• Molar Refractivity: 125.9239 cm^3
• Polarizability: 49.07153 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.77
• LOG S: -5.88
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8