N-{1-[(3-methylphenyl)methyl]cyclopropyl}oxane-2-carboxamide

• ChemBase ID: 829873
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: C1(NC(=O)C2OCCCC2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: O=C(C1CCCCO1)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C17H23NO2/c1-13-5-4-6-14(11-13)12-17(8-9-17)18-16(19)15-7-2-3-10-20-15/h4-6,11,15H,2-3,7-10,12H2,1H3,(H,18,19)
• InChIKey: BZULCVHHOSDHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methylphenyl)methyl]cyclopropyl}oxane-2-carboxamide
• IUPAC Traditional name: N-{1-[(3-methylphenyl)methyl]cyclopropyl}oxane-2-carboxamide
• Synonyms: N-[1-(3-methylbenzyl)cyclopropyl]tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.349315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9974775
• LogD (pH = 7.4): 2.9974775
• Log P: 2.9974775
• Molar Refractivity: 79.2129 cm^3
• Polarizability: 30.949472 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.1
• LOG S: -2.99
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4