N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}-4-methylbenzamide

• ChemBase ID: 437878
• Molecular Formular: C27H35NO4
• Molecular Mass: 437.5711
• Monoisotopic Mass: 437.25660861
• SMILES: C(=O)(N(Cc1cc(c(OCC2OCCCC2)cc1)OC)C1CCCC1)c1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1OCC1CCCCO1)CN(C(=O)c1ccc(cc1)C)C1CCCC1
• InChI: InChI=1S/C27H35NO4/c1-20-10-13-22(14-11-20)27(29)28(23-7-3-4-8-23)18-21-12-15-25(26(17-21)30-2)32-19-24-9-5-6-16-31-24/h10-15,17,23-24H,3-9,16,18-19H2,1-2H3
• InChIKey: WTMOKNJCOLJVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}-4-methylbenzamide
• IUPAC Traditional name: N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}-4-methylbenzamide
• Synonyms: N-cyclopentyl-N-[3-methoxy-4-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4116497
• LogD (pH = 7.4): 5.4116497
• Log P: 5.4116497
• Molar Refractivity: 126.7789 cm^3
• Polarizability: 49.04274 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: 5.21
• LOG S: -5.84
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7