N-{[4-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase ID: 452521
• Molecular Formular: C27H33NO5
• Molecular Mass: 451.55462
• Monoisotopic Mass: 451.23587316
• SMILES: N(C(=O)C1CCCCC1)(Cc1ccc(OCc2cc3c(OCO3)cc2)cc1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCCC1)N(Cc1ccc(cc1)OCc1ccc2c(c1)OCO2)CC1CCCO1
• InChI: InChI=1S/C27H33NO5/c29-27(22-5-2-1-3-6-22)28(17-24-7-4-14-30-24)16-20-8-11-23(12-9-20)31-18-21-10-13-25-26(15-21)33-19-32-25/h8-13,15,22,24H,1-7,14,16-19H2
• InChIKey: OJJQPCQMVVLMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-{[4-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• Synonyms: N-[4-(1,3-benzodioxol-5-ylmethoxy)benzyl]-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8636622
• LogD (pH = 7.4): 4.8636637
• Log P: 4.8636637
• Molar Refractivity: 125.1715 cm^3
• Polarizability: 49.279938 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.16
• LOG S: -4.84
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8